4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide

C12H15ClN2OS — CID 55191266

IUPAC4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NC1CCCOC1
InChIInChI=1S/C12H15ClN2OS/c13-8-3-4-10(12(14)17)11(6-8)15-9-2-1-5-16-7-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17)
InChIKeyNZQJMEOVSYKGRC-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.57
Rot. Bonds3

About 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide

4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide (PubChem CID 55191266) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
PubChem CID55191266
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NC1CCCOC1
InChIInChI=1S/C12H15ClN2OS/c13-8-3-4-10(12(14)17)11(6-8)15-9-2-1-5-16-7-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17)
InChIKeyNZQJMEOVSYKGRC-UHFFFAOYSA-N
XLogP2.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide 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

5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
CID 114017096
4-chloro-2-(oxolan-3-ylamino)benzoic acid
CID 80716241
5-chloro-2-(oxan-4-ylamino)benzenecarbothioamide
CID 55080277
4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 82729339
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
CID 83036686
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
CID 63708042
4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 63518518
N-(2,5-dichlorophenyl)oxepan-4-amine
CID 65076765
1-(2-carbamothioyl-5-chlorophenyl)-3-cyclopropylurea
CID 64920032

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide (CID 55191266) is 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NC1CCCOC1.
What is the InChIKey of 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide?
The InChIKey is NZQJMEOVSYKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-8-3-4-10(12(14)17)11(6-8)15-9-2-1-5-16-7-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17).
What are the key properties of 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide?
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide has a molecular weight of 270.78 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 55191266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).