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

C18H17N3O3S — CID 17187184

IUPAC(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H17N3O3S/c1-12-4-3-5-16(13(12)2)19-18(25)20-17(22)11-8-14-6-9-15(10-7-14)21(23)24/h3-11H,1-2H3,(H2,19,20,22,25)/b11-8+
InChIKeyDBGTUPKMMLECNH-DHZHZOJOSA-N
MW355.42 g/mol
LogP3.74
Rot. Bonds4

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

(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187184) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187184
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H17N3O3S/c1-12-4-3-5-16(13(12)2)19-18(25)20-17(22)11-8-14-6-9-15(10-7-14)21(23)24/h3-11H,1-2H3,(H2,19,20,22,25)/b11-8+
InChIKeyDBGTUPKMMLECNH-DHZHZOJOSA-N
XLogP3.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.74
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

(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6240063
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237
N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17186906

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187184) is (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1cccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is DBGTUPKMMLECNH-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12-4-3-5-16(13(12)2)19-18(25)20-17(22)11-8-14-6-9-15(10-7-14)21(23)24/h3-11H,1-2H3,(H2,19,20,22,25)/b11-8+.
What are the key properties of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 355.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).