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

C18H16ClN3O5S — CID 4925442

IUPACN-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C18H16ClN3O5S/c1-26-15-7-3-11(9-16(15)27-2)4-8-17(23)21-18(28)20-14-6-5-12(22(24)25)10-13(14)19/h3-10H,1-2H3,(H2,20,21,23,28)
InChIKeyLPCJPPJFKZHSPU-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.79
Rot. Bonds6

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

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 4925442) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID4925442
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C18H16ClN3O5S/c1-26-15-7-3-11(9-16(15)27-2)4-8-17(23)21-18(28)20-14-6-5-12(22(24)25)10-13(14)19/h3-10H,1-2H3,(H2,20,21,23,28)
InChIKeyLPCJPPJFKZHSPU-UHFFFAOYSA-N
XLogP3.79
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.79
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-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6232245
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42963155
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6240014
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5337655
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 4925442) is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is LPCJPPJFKZHSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-26-15-7-3-11(9-16(15)27-2)4-8-17(23)21-18(28)20-14-6-5-12(22(24)25)10-13(14)19/h3-10H,1-2H3,(H2,20,21,23,28).
What are the key properties of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 421.86 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4925442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).