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

C16H12ClN3O3S — CID 4508069

IUPAC3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN3O3S/c17-14-4-2-1-3-11(14)5-10-15(21)19-16(24)18-12-6-8-13(9-7-12)20(22)23/h1-10H,(H2,18,19,21,24)
InChIKeyFXGACFFBWYPXSI-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.77
Rot. Bonds4

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

3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 4508069) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID4508069
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN3O3S/c17-14-4-2-1-3-11(14)5-10-15(21)19-16(24)18-12-6-8-13(9-7-12)20(22)23/h1-10H,(H2,18,19,21,24)
InChIKeyFXGACFFBWYPXSI-UHFFFAOYSA-N
XLogP3.77
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.77
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)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508499
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233561
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide (CID 4508069) is 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is FXGACFFBWYPXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-14-4-2-1-3-11(14)5-10-15(21)19-16(24)18-12-6-8-13(9-7-12)20(22)23/h1-10H,(H2,18,19,21,24).
What are the key properties of 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 361.81 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4508069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).