N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C15H13N3O4S2 — CID 4939875

IUPACN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)C=Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4S2/c1-22-10-4-6-12(13(9-10)18(20)21)16-15(23)17-14(19)7-5-11-3-2-8-24-11/h2-9H,1H3,(H2,16,17,19,23)
InChIKeyYOYSKDYWIORJBZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.19
Rot. Bonds5

About N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 4939875) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID4939875
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)C=Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4S2/c1-22-10-4-6-12(13(9-10)18(20)21)16-15(23)17-14(19)7-5-11-3-2-8-24-11/h2-9H,1H3,(H2,16,17,19,23)
InChIKeyYOYSKDYWIORJBZ-UHFFFAOYSA-N
XLogP3.19
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.19
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)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
(Z)-N-(4-methoxy-2-nitrophenyl)-2,3-dithiophen-2-ylprop-2-enamide
CID 6175146
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3396859
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3407796
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189245
3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 3291955
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1226916
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8718187

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 4939875) is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is COc1ccc(NC(=S)NC(=O)C=Cc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YOYSKDYWIORJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-22-10-4-6-12(13(9-10)18(20)21)16-15(23)17-14(19)7-5-11-3-2-8-24-11/h2-9H,1H3,(H2,16,17,19,23).
What are the key properties of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4939875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).