3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide

C24H21N3O3S — CID 4273508

IUPAC3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-21-10-6-5-9-19(21)15-16-22(28)25-24(31)27-26-23(29)20-13-11-18(12-14-20)17-7-3-2-4-8-17/h2-16H,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyNRJWFDNSYAIJLR-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.71
Rot. Bonds5

About 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide

3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 4273508) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID4273508
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-21-10-6-5-9-19(21)15-16-22(28)25-24(31)27-26-23(29)20-13-11-18(12-14-20)17-7-3-2-4-8-17/h2-16H,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyNRJWFDNSYAIJLR-UHFFFAOYSA-N
XLogP3.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232565
(E)-3-(4-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6294288
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3264059
(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6092359
4-methoxy-N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 926990
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235242
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17205311

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide (CID 4273508) is 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is NRJWFDNSYAIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-30-21-10-6-5-9-19(21)15-16-22(28)25-24(31)27-26-23(29)20-13-11-18(12-14-20)17-7-3-2-4-8-17/h2-16H,1H3,(H,26,29)(H2,25,27,28,31).
What are the key properties of 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 431.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4273508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).