N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide

C17H15ClN2O2S — CID 177191156

IUPACN-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide
SMILESC=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1NC(=S)CC
InChIInChI=1S/C17H15ClN2O2S/c1-3-17(23)19-16-9-8-12(20(21)22)10-14(16)11(2)13-6-4-5-7-15(13)18/h4-10H,2-3H2,1H3,(H,19,23)
InChIKeyIXJYZFBFIWVEEB-UHFFFAOYSA-N
MW346.84 g/mol
LogP5.46
Rot. Bonds5

About N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide

N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide (PubChem CID 177191156) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide.

Molecular Properties

Compound NameN-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide
PubChem CID177191156
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC NameN-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide
SMILESC=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1NC(=S)CC
InChIInChI=1S/C17H15ClN2O2S/c1-3-17(23)19-16-9-8-12(20(21)22)10-14(16)11(2)13-6-4-5-7-15(13)18/h4-10H,2-3H2,1H3,(H,19,23)
InChIKeyIXJYZFBFIWVEEB-UHFFFAOYSA-N
XLogP5.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.84
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline
CID 177191169
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
3-chloro-N-(2-hydroxy-4-nitrophenyl)-2-methylbenzamide
CID 107745088
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea
CID 23849924
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942754

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide?
The IUPAC name of N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide (CID 177191156) is N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide.
What is the SMILES notation for N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide?
The canonical SMILES for N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide is C=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1NC(=S)CC.
What is the InChIKey of N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide?
The InChIKey is IXJYZFBFIWVEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-3-17(23)19-16-9-8-12(20(21)22)10-14(16)11(2)13-6-4-5-7-15(13)18/h4-10H,2-3H2,1H3,(H,19,23).
What are the key properties of N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide?
N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide has a molecular weight of 346.84 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide is sourced from PubChem (CID 177191156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).