2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide

C12H15ClN2S — CID 62947448

IUPAC2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCC2)cc1Cl
InChIInChI=1S/C12H15ClN2S/c13-11-6-9(4-5-10(11)12(14)16)15-7-8-2-1-3-8/h4-6,8,15H,1-3,7H2,(H2,14,16)
InChIKeyGYAQICJCQDUVLK-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.19
Rot. Bonds4

About 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide

2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide (PubChem CID 62947448) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
PubChem CID62947448
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCC2)cc1Cl
InChIInChI=1S/C12H15ClN2S/c13-11-6-9(4-5-10(11)12(14)16)15-7-8-2-1-3-8/h4-6,8,15H,1-3,7H2,(H2,14,16)
InChIKeyGYAQICJCQDUVLK-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(cyclobutylmethylamino)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-(cyclobutylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide (CID 62947448) is 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCC2CCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide?
The InChIKey is GYAQICJCQDUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c13-11-6-9(4-5-10(11)12(14)16)15-7-8-2-1-3-8/h4-6,8,15H,1-3,7H2,(H2,14,16).
What are the key properties of 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide?
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide has a molecular weight of 254.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 62947448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).