N-[(3-chlorophenyl)carbamothioyl]tetradecanamide

C21H33ClN2OS — CID 54792119

IUPACN-[(3-chlorophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C21H33ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(25)24-21(26)23-19-15-13-14-18(22)17-19/h13-15,17H,2-12,16H2,1H3,(H2,23,24,25,26)
InChIKeyHTWYZAYGZXELNS-UHFFFAOYSA-N
MW397.03 g/mol
LogP6.85
Rot. Bonds13

About N-[(3-chlorophenyl)carbamothioyl]tetradecanamide

N-[(3-chlorophenyl)carbamothioyl]tetradecanamide (PubChem CID 54792119) has the molecular formula C21H33ClN2OS and a molecular weight of 397.03 g/mol. Its IUPAC name is N-[(3-chlorophenyl)carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)carbamothioyl]tetradecanamide
PubChem CID54792119
Molecular FormulaC21H33ClN2OS
Molecular Weight397.03 g/mol
Exact Mass396.20
IUPAC NameN-[(3-chlorophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C21H33ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(25)24-21(26)23-19-15-13-14-18(22)17-19/h13-15,17H,2-12,16H2,1H3,(H2,23,24,25,26)
InChIKeyHTWYZAYGZXELNS-UHFFFAOYSA-N
XLogP6.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.03
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(3-chlorophenyl)carbamothioyl]tetradecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 1257250
N-[(2-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 2198108
2-(4-chlorophenyl)-N-[(2-methylphenyl)carbamothioyl]acetamide
CID 3142664
1-(3-Chloro-phenyl)-3-(4-oxo-decyl)-urea
CID 11186401
3-Acetyl-1-(4-chlorophenyl)thiourea
CID 880290
N-[[3-chloro-4-(1-piperidinyl)anilino]-sulfanylidenemethyl]hexanamide
CID 1718168
N-[(4-chlorophenyl)carbamothioyl]pentanamide
CID 1718179
N-[(2,3-dichlorophenyl)carbamothioyl]pentanamide
CID 145971984
Heptanoic acid {2-[3-(3-chloro-phenyl)-ureido]-ethyl}-amide
CID 11484196
N-[(2,5-dichlorophenyl)carbamothioyl]acetamide
CID 1546292
N-[4-[(3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 5017954
N-(3-chlorophenyl)tetradecanamide
CID 11983312

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)carbamothioyl]tetradecanamide?
The IUPAC name of N-[(3-chlorophenyl)carbamothioyl]tetradecanamide (CID 54792119) is N-[(3-chlorophenyl)carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(3-chlorophenyl)carbamothioyl]tetradecanamide?
The canonical SMILES for N-[(3-chlorophenyl)carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)carbamothioyl]tetradecanamide?
The InChIKey is HTWYZAYGZXELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(25)24-21(26)23-19-15-13-14-18(22)17-19/h13-15,17H,2-12,16H2,1H3,(H2,23,24,25,26).
What are the key properties of N-[(3-chlorophenyl)carbamothioyl]tetradecanamide?
N-[(3-chlorophenyl)carbamothioyl]tetradecanamide has a molecular weight of 397.03 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)carbamothioyl]tetradecanamide is sourced from PubChem (CID 54792119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).