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CAS 118632-64-7 Urea, N-(aminoiminomethyl)-N,N-dimethyl- (9CI) molecular structure lightbox
CAS RN: 118632-64-7

Urea, N-(aminoiminomethyl)-N,N-dimethyl- (9CI)

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  • Product code: starshine_CAS118632-64-7
  • Purity/Analytical Methods: >99.0%
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118632-64-7 / 3-(diaminomethylidene)-1,1-dimethylurea

3-(Carbamimidoyl)-1,1-dimethylurea | RefChem:494520 | 807-531-4

Standard CAS: 118632-64-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118632-64-7
Multi CAS
Yes
Molecular Formula
C4H10N4O
Molecular Weight
130.150000
Exact Mass
130.085461
SMILES
CN(C)C(=O)N=C(N)N
InChI
InChI=1S/C4H10N4O/c1-8(2)4(9)7-3(5)6/h1-2H3,(H4,5,6,7,9)
InChIKey
YMYQMVUUWPSXRQ-UHFFFAOYSA-N
Synonyms
3-(Carbamimidoyl)-1,1-dimethylurea RefChem:494520 807-531-4 N'-(Aminoiminomethyl)-N,N-dimethylurea 3-(diaminomethylidene)-1,1-dimethylurea

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
2
Molar refractivity
34.89
TPSA
84.71

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.94
XLogP3
-0.8
Consensus LogP
-0.93
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.37
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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