2-(4-nitrophenyl)benzenecarbothioamide

C13H10N2O2S — CID 87769374

IUPAC2-(4-nitrophenyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O2S/c14-13(18)12-4-2-1-3-11(12)9-5-7-10(8-6-9)15(16)17/h1-8H,(H2,14,18)
InChIKeyAVPUAVXNTAEKKA-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.90
Rot. Bonds3

About 2-(4-nitrophenyl)benzenecarbothioamide

2-(4-nitrophenyl)benzenecarbothioamide (PubChem CID 87769374) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-(4-nitrophenyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)benzenecarbothioamide
PubChem CID87769374
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name2-(4-nitrophenyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O2S/c14-13(18)12-4-2-1-3-11(12)9-5-7-10(8-6-9)15(16)17/h1-8H,(H2,14,18)
InChIKeyAVPUAVXNTAEKKA-UHFFFAOYSA-N
XLogP2.90
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.90
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'}

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Related Compounds

1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
nitrobenzene;urea
CID 22364416
carbamic acid;nitrobenzene
CID 66874578
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
2-(4-nitroanilino)ethyl 2-phenylbenzoate
CID 134092607
2-carbamothioyl-3-(2-nitrophenyl)benzamide
CID 87377878
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)benzenecarbothioamide?
The IUPAC name of 2-(4-nitrophenyl)benzenecarbothioamide (CID 87769374) is 2-(4-nitrophenyl)benzenecarbothioamide.
What is the SMILES notation for 2-(4-nitrophenyl)benzenecarbothioamide?
The canonical SMILES for 2-(4-nitrophenyl)benzenecarbothioamide is NC(=S)c1ccccc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)benzenecarbothioamide?
The InChIKey is AVPUAVXNTAEKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c14-13(18)12-4-2-1-3-11(12)9-5-7-10(8-6-9)15(16)17/h1-8H,(H2,14,18).
What are the key properties of 2-(4-nitrophenyl)benzenecarbothioamide?
2-(4-nitrophenyl)benzenecarbothioamide has a molecular weight of 258.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)benzenecarbothioamide is sourced from PubChem (CID 87769374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).