(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

C17H14N4O5S — CID 17187128

IUPAC(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O5S/c1-11-2-6-14(21(25)26)10-15(11)18-17(27)19-16(22)9-5-12-3-7-13(8-4-12)20(23)24/h2-10H,1H3,(H2,18,19,22,27)/b9-5+
InChIKeyZELGXDYHGFFPJL-WEVVVXLNSA-N
MW386.39 g/mol
LogP3.34
Rot. Bonds5

About (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187128) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187128
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O5S/c1-11-2-6-14(21(25)26)10-15(11)18-17(27)19-16(22)9-5-12-3-7-13(8-4-12)20(23)24/h2-10H,1H3,(H2,18,19,22,27)/b9-5+
InChIKeyZELGXDYHGFFPJL-WEVVVXLNSA-N
XLogP3.34
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 898455
(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 84553779
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187128) is (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ZELGXDYHGFFPJL-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-11-2-6-14(21(25)26)10-15(11)18-17(27)19-16(22)9-5-12-3-7-13(8-4-12)20(23)24/h2-10H,1H3,(H2,18,19,22,27)/b9-5+.
What are the key properties of (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 386.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).