(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide

C17H15N3O3S — CID 922763

IUPAC(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O3S/c1-12-5-7-13(8-6-12)9-10-16(21)19-17(24)18-14-3-2-4-15(11-14)20(22)23/h2-11H,1H3,(H2,18,19,21,24)/b10-9+
InChIKeyZZEKPCUKJRJOQY-MDZDMXLPSA-N
MW341.39 g/mol
LogP3.43
Rot. Bonds4

About (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide

(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 922763) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID922763
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O3S/c1-12-5-7-13(8-6-12)9-10-16(21)19-17(24)18-14-3-2-4-15(11-14)20(22)23/h2-11H,1H3,(H2,18,19,21,24)/b10-9+
InChIKeyZZEKPCUKJRJOQY-MDZDMXLPSA-N
XLogP3.43
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6121900
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
CID 26161868
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide (CID 922763) is (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is ZZEKPCUKJRJOQY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-12-5-7-13(8-6-12)9-10-16(21)19-17(24)18-14-3-2-4-15(11-14)20(22)23/h2-11H,1H3,(H2,18,19,21,24)/b10-9+.
What are the key properties of (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 341.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 922763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).