3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

C15H12N4O3S — CID 885233

IUPAC3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccn1
InChIInChI=1S/C15H12N4O3S/c20-14(18-15(23)17-13-6-1-2-9-16-13)8-7-11-4-3-5-12(10-11)19(21)22/h1-10H,(H2,16,17,18,20,23)
InChIKeyIPWRKORVCAROEN-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.52
Rot. Bonds4

About 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (PubChem CID 885233) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
PubChem CID885233
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccn1
InChIInChI=1S/C15H12N4O3S/c20-14(18-15(23)17-13-6-1-2-9-16-13)8-7-11-4-3-5-12(10-11)19(21)22/h1-10H,(H2,16,17,18,20,23)
InChIKeyIPWRKORVCAROEN-UHFFFAOYSA-N
XLogP2.52
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970
3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 4155009

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (CID 885233) is 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccn1.
What is the InChIKey of 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The InChIKey is IPWRKORVCAROEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-14(18-15(23)17-13-6-1-2-9-16-13)8-7-11-4-3-5-12(10-11)19(21)22/h1-10H,(H2,16,17,18,20,23).
What are the key properties of 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide has a molecular weight of 328.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 885233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).