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

C18H18ClN3O2S — CID 46760801

IUPAC4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H18ClN3O2S/c1-3-16(23)20-14-5-4-6-15(11(14)2)21-18(25)22-17(24)12-7-9-13(19)10-8-12/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,25)
InChIKeyLQKWYAMCMIWWRW-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.12
Rot. Bonds4

About 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 46760801) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID46760801
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H18ClN3O2S/c1-3-16(23)20-14-5-4-6-15(11(14)2)21-18(25)22-17(24)12-7-9-13(19)10-8-12/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,25)
InChIKeyLQKWYAMCMIWWRW-UHFFFAOYSA-N
XLogP4.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.12
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

4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760837
3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46760893
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
N-[2-methyl-3-(propanoylamino)phenyl]benzamide
CID 38300041

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 46760801) is 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is LQKWYAMCMIWWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-3-16(23)20-14-5-4-6-15(11(14)2)21-18(25)22-17(24)12-7-9-13(19)10-8-12/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 375.88 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).