N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C24H21N3O2S — CID 17235148

IUPACN-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C24H21N3O2S/c1-17-10-12-18(13-11-17)14-15-22(28)27-24(30)26-21-9-5-8-20(16-21)25-23(29)19-6-3-2-4-7-19/h2-16H,1H3,(H,25,29)(H2,26,27,28,30)/b15-14+
InChIKeyVXQHPICOPGQBRN-CCEZHUSRSA-N
MW415.52 g/mol
LogP4.77
Rot. Bonds5

About N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 17235148) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID17235148
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C24H21N3O2S/c1-17-10-12-18(13-11-17)14-15-22(28)27-24(30)26-21-9-5-8-20(16-21)25-23(29)19-6-3-2-4-7-19/h2-16H,1H3,(H,25,29)(H2,26,27,28,30)/b15-14+
InChIKeyVXQHPICOPGQBRN-CCEZHUSRSA-N
XLogP4.77
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
CID 26161868
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3264059
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 17235148) is N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is VXQHPICOPGQBRN-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-17-10-12-18(13-11-17)14-15-22(28)27-24(30)26-21-9-5-8-20(16-21)25-23(29)19-6-3-2-4-7-19/h2-16H,1H3,(H,25,29)(H2,26,27,28,30)/b15-14+.
What are the key properties of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17235148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).