3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide

C17H15N3O4S — CID 17098235

IUPAC3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4S/c1-2-10-24-15-9-4-3-8-14(15)18-17(25)19-16(21)12-6-5-7-13(11-12)20(22)23/h2-9,11H,1,10H2,(H2,18,19,21,25)
InChIKeyKYNLVYCCJBDHNA-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.29
Rot. Bonds6

About 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide

3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17098235) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17098235
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4S/c1-2-10-24-15-9-4-3-8-14(15)18-17(25)19-16(21)12-6-5-7-13(11-12)20(22)23/h2-9,11H,1,10H2,(H2,18,19,21,25)
InChIKeyKYNLVYCCJBDHNA-UHFFFAOYSA-N
XLogP3.29
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098233
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17074345
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098310
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240
3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990972

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17098235) is 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1ccccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is KYNLVYCCJBDHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-10-24-15-9-4-3-8-14(15)18-17(25)19-16(21)12-6-5-7-13(11-12)20(22)23/h2-9,11H,1,10H2,(H2,18,19,21,25).
What are the key properties of 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 357.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17098235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).