2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

C17H16ClN3O2S — CID 1227605

IUPAC2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H16ClN3O2S/c1-2-15(22)19-11-6-5-7-12(10-11)20-17(24)21-16(23)13-8-3-4-9-14(13)18/h3-10H,2H2,1H3,(H,19,22)(H2,20,21,23,24)
InChIKeyBTJIXTJOZVBTOL-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.82
Rot. Bonds4

About 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1227605) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID1227605
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H16ClN3O2S/c1-2-15(22)19-11-6-5-7-12(10-11)20-17(24)21-16(23)13-8-3-4-9-14(13)18/h3-10H,2H2,1H3,(H,19,22)(H2,20,21,23,24)
InChIKeyBTJIXTJOZVBTOL-UHFFFAOYSA-N
XLogP3.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 17197199
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
N-[3-(butanoylamino)phenyl]-2-chlorobenzamide
CID 17187534
N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114280
5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188659
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635327
2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235835

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 1227605) is 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is BTJIXTJOZVBTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-2-15(22)19-11-6-5-7-12(10-11)20-17(24)21-16(23)13-8-3-4-9-14(13)18/h3-10H,2H2,1H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 361.85 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1227605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).