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

C16H11ClN4O5S — CID 17176170

IUPAC(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O5S/c17-13-6-5-11(9-14(13)21(25)26)18-16(27)19-15(22)7-4-10-2-1-3-12(8-10)20(23)24/h1-9H,(H2,18,19,22,27)/b7-4+
InChIKeyMBKLALHJPTXIIF-QPJJXVBHSA-N
MW406.81 g/mol
LogP3.68
Rot. Bonds5

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

(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176170) has the molecular formula C16H11ClN4O5S and a molecular weight of 406.81 g/mol. Its IUPAC name is (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176170
Molecular FormulaC16H11ClN4O5S
Molecular Weight406.81 g/mol
Exact Mass406.01
IUPAC Name(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O5S/c17-13-6-5-11(9-14(13)21(25)26)18-16(27)19-15(22)7-4-10-2-1-3-12(8-10)20(23)24/h1-9H,(H2,18,19,22,27)/b7-4+
InChIKeyMBKLALHJPTXIIF-QPJJXVBHSA-N
XLogP3.68
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.81
LogP ≤ 53.68
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)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133102
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6121900
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
CID 6171271
4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970
3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 4155009
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3396859
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2904522

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176170) is (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is MBKLALHJPTXIIF-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11ClN4O5S/c17-13-6-5-11(9-14(13)21(25)26)18-16(27)19-15(22)7-4-10-2-1-3-12(8-10)20(23)24/h1-9H,(H2,18,19,22,27)/b7-4+.
What are the key properties of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 406.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).