3-(cyclobutylamino)-5-methylbenzenecarbothioamide

C12H16N2S — CID 58503878

IUPAC3-(cyclobutylamino)-5-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCC2)cc(C(N)=S)c1
InChIInChI=1S/C12H16N2S/c1-8-5-9(12(13)15)7-11(6-8)14-10-3-2-4-10/h5-7,10,14H,2-4H2,1H3,(H2,13,15)
InChIKeyBBMJGJMBSJUENR-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.59
Rot. Bonds3

About 3-(cyclobutylamino)-5-methylbenzenecarbothioamide

3-(cyclobutylamino)-5-methylbenzenecarbothioamide (PubChem CID 58503878) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(cyclobutylamino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-(cyclobutylamino)-5-methylbenzenecarbothioamide
PubChem CID58503878
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(cyclobutylamino)-5-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCC2)cc(C(N)=S)c1
InChIInChI=1S/C12H16N2S/c1-8-5-9(12(13)15)7-11(6-8)14-10-3-2-4-10/h5-7,10,14H,2-4H2,1H3,(H2,13,15)
InChIKeyBBMJGJMBSJUENR-UHFFFAOYSA-N
XLogP2.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(cyclobutylamino)-5-methylbenzenecarbothioamide 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 3-(cyclobutylamino)-5-methylbenzenecarbothioamide?
The IUPAC name of 3-(cyclobutylamino)-5-methylbenzenecarbothioamide (CID 58503878) is 3-(cyclobutylamino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 3-(cyclobutylamino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 3-(cyclobutylamino)-5-methylbenzenecarbothioamide is Cc1cc(NC2CCC2)cc(C(N)=S)c1.
What is the InChIKey of 3-(cyclobutylamino)-5-methylbenzenecarbothioamide?
The InChIKey is BBMJGJMBSJUENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-8-5-9(12(13)15)7-11(6-8)14-10-3-2-4-10/h5-7,10,14H,2-4H2,1H3,(H2,13,15).
What are the key properties of 3-(cyclobutylamino)-5-methylbenzenecarbothioamide?
3-(cyclobutylamino)-5-methylbenzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylamino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 58503878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).