(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C18H17N3O5S — CID 6276091

IUPAC(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H17N3O5S/c1-25-14-7-3-12(4-8-14)5-10-17(22)20-18(27)19-15-11-13(21(23)24)6-9-16(15)26-2/h3-11H,1-2H3,(H2,19,20,22,27)/b10-5+
InChIKeyJJPZQEVECSUTCI-BJMVGYQFSA-N
MW387.42 g/mol
LogP3.14
Rot. Bonds6

About (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6276091) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6276091
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H17N3O5S/c1-25-14-7-3-12(4-8-14)5-10-17(22)20-18(27)19-15-11-13(21(23)24)6-9-16(15)26-2/h3-11H,1-2H3,(H2,19,20,22,27)/b10-5+
InChIKeyJJPZQEVECSUTCI-BJMVGYQFSA-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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
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
ethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510338
3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1291349
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907831
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191358
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55943979
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6276091) is (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is JJPZQEVECSUTCI-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-25-14-7-3-12(4-8-14)5-10-17(22)20-18(27)19-15-11-13(21(23)24)6-9-16(15)26-2/h3-11H,1-2H3,(H2,19,20,22,27)/b10-5+.
What are the key properties of (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)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 (E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6276091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).