2-(2-chloroanilino)benzenecarbothioamide

C13H11ClN2S — CID 28601867

IUPAC2-(2-chloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1ccccc1Cl
InChIInChI=1S/C13H11ClN2S/c14-10-6-2-4-8-12(10)16-11-7-3-1-5-9(11)13(15)17/h1-8,16H,(H2,15,17)
InChIKeyFZXDQVRKBQCRRT-UHFFFAOYSA-N
MW262.77 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-chloroanilino)benzenecarbothioamide

2-(2-chloroanilino)benzenecarbothioamide (PubChem CID 28601867) has the molecular formula C13H11ClN2S and a molecular weight of 262.77 g/mol. Its IUPAC name is 2-(2-chloroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-chloroanilino)benzenecarbothioamide
PubChem CID28601867
Molecular FormulaC13H11ClN2S
Molecular Weight262.77 g/mol
Exact Mass262.03
IUPAC Name2-(2-chloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1ccccc1Cl
InChIInChI=1S/C13H11ClN2S/c14-10-6-2-4-8-12(10)16-11-7-3-1-5-9(11)13(15)17/h1-8,16H,(H2,15,17)
InChIKeyFZXDQVRKBQCRRT-UHFFFAOYSA-N
XLogP3.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.77
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
2-chlorobenzenecarbothioamide
CID 139147259
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-(2,6-dibromoanilino)benzenecarbothioamide
CID 107600507
2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 55119267
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
carbamodithioic acid;4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
CID 88626934

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)benzenecarbothioamide?
The IUPAC name of 2-(2-chloroanilino)benzenecarbothioamide (CID 28601867) is 2-(2-chloroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(2-chloroanilino)benzenecarbothioamide?
The canonical SMILES for 2-(2-chloroanilino)benzenecarbothioamide is NC(=S)c1ccccc1Nc1ccccc1Cl.
What is the InChIKey of 2-(2-chloroanilino)benzenecarbothioamide?
The InChIKey is FZXDQVRKBQCRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S/c14-10-6-2-4-8-12(10)16-11-7-3-1-5-9(11)13(15)17/h1-8,16H,(H2,15,17).
What are the key properties of 2-(2-chloroanilino)benzenecarbothioamide?
2-(2-chloroanilino)benzenecarbothioamide has a molecular weight of 262.77 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)benzenecarbothioamide is sourced from PubChem (CID 28601867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).