(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide

C11H11N3O3S — CID 17187248

IUPAC(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O3S/c1-12-11(18)13-10(15)7-4-8-2-5-9(6-3-8)14(16)17/h2-7H,1H3,(H2,12,13,15,18)/b7-4+
InChIKeyKXHITJUCNVTUQJ-QPJJXVBHSA-N
MW265.29 g/mol
LogP1.23
Rot. Bonds3

About (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187248) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187248
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O3S/c1-12-11(18)13-10(15)7-4-8-2-5-9(6-3-8)14(16)17/h2-7H,1H3,(H2,12,13,15,18)/b7-4+
InChIKeyKXHITJUCNVTUQJ-QPJJXVBHSA-N
XLogP1.23
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.23
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-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
CID 17187349
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410

Frequently Asked Questions

What is the IUPAC name of (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide (CID 17187248) is (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide is CNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is KXHITJUCNVTUQJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-12-11(18)13-10(15)7-4-8-2-5-9(6-3-8)14(16)17/h2-7H,1H3,(H2,12,13,15,18)/b7-4+.
What are the key properties of (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 265.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).