3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide

C17H13N5O4S — CID 4155009

IUPAC3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H13N5O4S/c23-15(7-4-10-2-1-3-12(8-10)22(25)26)21-17(27)18-11-5-6-13-14(9-11)20-16(24)19-13/h1-9H,(H2,19,20,24)(H2,18,21,23,27)
InChIKeyZQUUFLXWRMEPPV-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.29
Rot. Bonds4

About 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide

3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 4155009) has the molecular formula C17H13N5O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
PubChem CID4155009
Molecular FormulaC17H13N5O4S
Molecular Weight383.39 g/mol
Exact Mass383.07
IUPAC Name3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H13N5O4S/c23-15(7-4-10-2-1-3-12(8-10)22(25)26)21-17(27)18-11-5-6-13-14(9-11)20-16(24)19-13/h1-9H,(H2,19,20,24)(H2,18,21,23,27)
InChIKeyZQUUFLXWRMEPPV-UHFFFAOYSA-N
XLogP2.29
TPSA132.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.29
H-Bond Donors ≤ 54
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-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176347
N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 54781781
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3530612

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide (CID 4155009) is 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
The InChIKey is ZQUUFLXWRMEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4S/c23-15(7-4-10-2-1-3-12(8-10)22(25)26)21-17(27)18-11-5-6-13-14(9-11)20-16(24)19-13/h1-9H,(H2,19,20,24)(H2,18,21,23,27).
What are the key properties of 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 383.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4155009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).