2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide

C19H20ClN3O2S — CID 17197076

IUPAC2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-3-23(4-2)18(25)13-9-11-14(12-10-13)21-19(26)22-17(24)15-7-5-6-8-16(15)20/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyWVAWBKCQSZOUAA-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.95
Rot. Bonds5

About 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17197076) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17197076
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-3-23(4-2)18(25)13-9-11-14(12-10-13)21-19(26)22-17(24)15-7-5-6-8-16(15)20/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyWVAWBKCQSZOUAA-UHFFFAOYSA-N
XLogP3.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17197075
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17197135
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
CID 4626889
2,4-dichloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230375
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
2-chloro-N-[3-(diethylcarbamoyl)phenyl]benzamide
CID 17194505
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17197076) is 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide is CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WVAWBKCQSZOUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-3-23(4-2)18(25)13-9-11-14(12-10-13)21-19(26)22-17(24)15-7-5-6-8-16(15)20/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26).
What are the key properties of 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 389.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17197076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).