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

C18H17N3O5S — CID 5230620

IUPAC3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-25-15-9-3-12(11-16(15)26-2)4-10-17(22)20-18(27)19-13-5-7-14(8-6-13)21(23)24/h3-11H,1-2H3,(H2,19,20,22,27)
InChIKeyAXCPICDMFBXMNY-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.14
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 5230620) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID5230620
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-25-15-9-3-12(11-16(15)26-2)4-10-17(22)20-18(27)19-13-5-7-14(8-6-13)21(23)24/h3-11H,1-2H3,(H2,19,20,22,27)
InChIKeyAXCPICDMFBXMNY-UHFFFAOYSA-N
XLogP3.14
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.14
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

3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925442
(E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6232245
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2255880
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide (CID 5230620) is 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is AXCPICDMFBXMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-25-15-9-3-12(11-16(15)26-2)4-10-17(22)20-18(27)19-13-5-7-14(8-6-13)21(23)24/h3-11H,1-2H3,(H2,19,20,22,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 387.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 5230620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).