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CAS 1208077-46-6 4-Butylthiobenzamide molecular structure lightbox
CAS RN: 1208077-46-6

4-Butylthiobenzamide

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260205 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250603 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260312 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251020 5g In stock Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: starshine_CAS1208077-46-6
  • Purity/Analytical Methods: >99.0%
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1208077-46-6 / 4-butylbenzenecarbothioamide

4-Butylthiobenzamide | 4-butylbenzenecarbothioamide | MFCD09025670

Standard CAS: 1208077-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1208077-46-6
Multi CAS
No
Molecular Formula
C11H15NS
Molecular Weight
193.310000
Exact Mass
193.092521
SMILES
CCCCC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C11H15NS/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H2,12,13)
InChIKey
LMQJGHURUMNXOX-UHFFFAOYSA-N
Synonyms
4-Butylthiobenzamide 4-butylbenzenecarbothioamide MFCD09025670 4-Butylbenzothioamide 4-butylbenzene-1-carbothioamide

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.94
TPSA
26.02

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
3.9
Consensus LogP
2.97
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

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

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