4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide

C19H19N3O2S — CID 17230398

IUPAC4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-22(16-5-3-2-4-6-16)18(24)14-9-11-15(12-10-14)20-19(25)21-17(23)13-7-8-13/h2-6,9-13H,7-8H2,1H3,(H2,20,21,23,25)
InChIKeyKLJKCVUTAZTVTI-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.19
Rot. Bonds4

About 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide

4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide (PubChem CID 17230398) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide
PubChem CID17230398
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-22(16-5-3-2-4-6-16)18(24)14-9-11-15(12-10-14)20-19(25)21-17(23)13-7-8-13/h2-6,9-13H,7-8H2,1H3,(H2,20,21,23,25)
InChIKeyKLJKCVUTAZTVTI-UHFFFAOYSA-N
XLogP3.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.19
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

4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17231493
4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230402
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427
2,4-dichloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230375
3-(cyclohexanecarbonylamino)-N-methyl-N-phenylbenzamide
CID 17227771
6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2970022
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-methyl-N-phenylbenzamide
CID 110417503
2-(cyclopropanecarbonylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 136541713
N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714
(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977837
(1S,6S)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977834

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide?
The IUPAC name of 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide (CID 17230398) is 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide?
The canonical SMILES for 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide is CN(C(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1)c1ccccc1.
What is the InChIKey of 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide?
The InChIKey is KLJKCVUTAZTVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-22(16-5-3-2-4-6-16)18(24)14-9-11-15(12-10-14)20-19(25)21-17(23)13-7-8-13/h2-6,9-13H,7-8H2,1H3,(H2,20,21,23,25).
What are the key properties of 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide?
4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide has a molecular weight of 353.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 17230398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).