methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate

C18H15N3O5S — CID 17187188

IUPACmethyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5S/c1-26-17(23)14-4-2-3-5-15(14)19-18(27)20-16(22)11-8-12-6-9-13(10-7-12)21(24)25/h2-11H,1H3,(H2,19,20,22,27)/b11-8+
InChIKeyPHENNIPXKDEOIF-DHZHZOJOSA-N
MW385.40 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate

methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate (PubChem CID 17187188) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
PubChem CID17187188
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Namemethyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5S/c1-26-17(23)14-4-2-3-5-15(14)19-18(27)20-16(22)11-8-12-6-9-13(10-7-12)21(24)25/h2-11H,1H3,(H2,19,20,22,27)/b11-8+
InChIKeyPHENNIPXKDEOIF-DHZHZOJOSA-N
XLogP2.91
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.91
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'}

Analyze methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202
N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17186906
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
CID 141254855
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4945787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate (CID 17187188) is methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The InChIKey is PHENNIPXKDEOIF-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-26-17(23)14-4-2-3-5-15(14)19-18(27)20-16(22)11-8-12-6-9-13(10-7-12)21(24)25/h2-11H,1H3,(H2,19,20,22,27)/b11-8+.
What are the key properties of methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate?
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate has a molecular weight of 385.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17187188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).