3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

C18H17ClN4O2S2 — CID 4635057

IUPAC3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN4O2S2/c1-2-15(24)22-17(26)20-13-6-8-14(9-7-13)21-18(27)23-16(25)11-4-3-5-12(19)10-11/h3-10H,2H2,1H3,(H2,20,22,24,26)(H2,21,23,25,27)
InChIKeyYVYCEHVJDFEMFQ-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.69
Rot. Bonds4

About 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (PubChem CID 4635057) has the molecular formula C18H17ClN4O2S2 and a molecular weight of 420.95 g/mol. Its IUPAC name is 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
PubChem CID4635057
Molecular FormulaC18H17ClN4O2S2
Molecular Weight420.95 g/mol
Exact Mass420.05
IUPAC Name3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN4O2S2/c1-2-15(24)22-17(26)20-13-6-8-14(9-7-13)21-18(27)23-16(25)11-4-3-5-12(19)10-11/h3-10H,2H2,1H3,(H2,20,22,24,26)(H2,21,23,25,27)
InChIKeyYVYCEHVJDFEMFQ-UHFFFAOYSA-N
XLogP3.69
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (CID 4635057) is 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is YVYCEHVJDFEMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S2/c1-2-15(24)22-17(26)20-13-6-8-14(9-7-13)21-18(27)23-16(25)11-4-3-5-12(19)10-11/h3-10H,2H2,1H3,(H2,20,22,24,26)(H2,21,23,25,27).
What are the key properties of 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 420.95 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4635057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).