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

C24H21N3O2S — CID 3264059

IUPAC3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-17-7-9-18(10-8-17)11-16-22(28)25-24(30)27-26-23(29)21-14-12-20(13-15-21)19-5-3-2-4-6-19/h2-16H,1H3,(H,26,29)(H2,25,27,28,30)
InChIKeyZEZSTCPZNWSTND-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.01
Rot. Bonds4

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

3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 3264059) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID3264059
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-17-7-9-18(10-8-17)11-16-22(28)25-24(30)27-26-23(29)21-14-12-20(13-15-21)19-5-3-2-4-6-19/h2-16H,1H3,(H,26,29)(H2,25,27,28,30)
InChIKeyZEZSTCPZNWSTND-UHFFFAOYSA-N
XLogP4.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6294288
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4273508
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-4-phenylbenzohydrazide
CID 26253538
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122714

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide (CID 3264059) is 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is ZEZSTCPZNWSTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-17-7-9-18(10-8-17)11-16-22(28)25-24(30)27-26-23(29)21-14-12-20(13-15-21)19-5-3-2-4-6-19/h2-16H,1H3,(H,26,29)(H2,25,27,28,30).
What are the key properties of 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide?
3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 415.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3264059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).