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

C17H14ClN3O3S — CID 4948422

IUPACN-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)6-9-16(22)20-17(25)19-14-8-7-13(18)10-15(14)21(23)24/h2-10H,1H3,(H2,19,20,22,25)
InChIKeyYUMFQRQLUBHRGB-UHFFFAOYSA-N
MW375.84 g/mol
LogP4.08
Rot. Bonds4

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

N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4948422) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID4948422
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)6-9-16(22)20-17(25)19-14-8-7-13(18)10-15(14)21(23)24/h2-10H,1H3,(H2,19,20,22,25)
InChIKeyYUMFQRQLUBHRGB-UHFFFAOYSA-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

N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6121900
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 4948422) is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is YUMFQRQLUBHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)6-9-16(22)20-17(25)19-14-8-7-13(18)10-15(14)21(23)24/h2-10H,1H3,(H2,19,20,22,25).
What are the key properties of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
N-[(4-chloro-2-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 N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4948422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).