2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide

C12H15ClN2OS — CID 82738078

IUPAC2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)c(Cl)c1)C1CCOC1
InChIInChI=1S/C12H15ClN2OS/c1-15(9-4-5-16-7-9)8-2-3-10(12(14)17)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17)
InChIKeyQPYISXOKDCKQKO-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.20
Rot. Bonds3

About 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide

2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide (PubChem CID 82738078) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
PubChem CID82738078
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)c(Cl)c1)C1CCOC1
InChIInChI=1S/C12H15ClN2OS/c1-15(9-4-5-16-7-9)8-2-3-10(12(14)17)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17)
InChIKeyQPYISXOKDCKQKO-UHFFFAOYSA-N
XLogP2.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[methyl(oxolan-3-yl)amino]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

2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
CID 82738824
2-amino-5-[methyl(oxolan-3-yl)amino]benzamide
CID 82749581
2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 82738266
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
2-chloro-4-[cyclopentyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55154718
2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 62948116
2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 62949124
6-[methyl(oxolan-3-yl)amino]pyridine-3-carbothioamide
CID 82738725
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide
CID 114767884

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide (CID 82738078) is 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide is CN(c1ccc(C(N)=S)c(Cl)c1)C1CCOC1.
What is the InChIKey of 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is QPYISXOKDCKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-15(9-4-5-16-7-9)8-2-3-10(12(14)17)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 270.79 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 82738078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).