2-chloro-4-(2-methylpropylamino)benzenecarbothioamide

C11H15ClN2S — CID 62948609

IUPAC2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
SMILESCC(C)CNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-7(2)6-14-8-3-4-9(11(13)15)10(12)5-8/h3-5,7,14H,6H2,1-2H3,(H2,13,15)
InChIKeyUWUYBVAPDXOGNZ-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.04
Rot. Bonds4

About 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide

2-chloro-4-(2-methylpropylamino)benzenecarbothioamide (PubChem CID 62948609) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
PubChem CID62948609
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
SMILESCC(C)CNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-7(2)6-14-8-3-4-9(11(13)15)10(12)5-8/h3-5,7,14H,6H2,1-2H3,(H2,13,15)
InChIKeyUWUYBVAPDXOGNZ-UHFFFAOYSA-N
XLogP3.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide (CID 62948609) is 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide is CC(C)CNc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide?
The InChIKey is UWUYBVAPDXOGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-7(2)6-14-8-3-4-9(11(13)15)10(12)5-8/h3-5,7,14H,6H2,1-2H3,(H2,13,15).
What are the key properties of 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide?
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide has a molecular weight of 242.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 62948609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).