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

C17H14ClN3O3S — CID 6121900

IUPAC(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)6-9-16(22)20-17(25)19-13-7-8-14(18)15(10-13)21(23)24/h2-10H,1H3,(H2,19,20,22,25)/b9-6+
InChIKeyNWTPXCLSHXCBKZ-RMKNXTFCSA-N
MW375.84 g/mol
LogP4.08
Rot. Bonds4

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

(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6121900) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID6121900
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)6-9-16(22)20-17(25)19-13-7-8-14(18)15(10-13)21(23)24/h2-10H,1H3,(H2,19,20,22,25)/b9-6+
InChIKeyNWTPXCLSHXCBKZ-RMKNXTFCSA-N
XLogP4.08
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 54.08
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

2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133102
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
CID 6171271
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3396859
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133623
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 6121900) is (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is NWTPXCLSHXCBKZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)6-9-16(22)20-17(25)19-13-7-8-14(18)15(10-13)21(23)24/h2-10H,1H3,(H2,19,20,22,25)/b9-6+.
What are the key properties of (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 375.84 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6121900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).