4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide

C18H28N2S — CID 81268147

IUPAC4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
SMILESCc1cc(N2CCCC(C(C)(C)C)CC2)ccc1C(N)=S
InChIInChI=1S/C18H28N2S/c1-13-12-15(7-8-16(13)17(19)21)20-10-5-6-14(9-11-20)18(2,3)4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H2,19,21)
InChIKeyDJJWJXNDIYWGKL-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.28
Rot. Bonds2

About 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide

4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide (PubChem CID 81268147) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
PubChem CID81268147
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
SMILESCc1cc(N2CCCC(C(C)(C)C)CC2)ccc1C(N)=S
InChIInChI=1S/C18H28N2S/c1-13-12-15(7-8-16(13)17(19)21)20-10-5-6-14(9-11-20)18(2,3)4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H2,19,21)
InChIKeyDJJWJXNDIYWGKL-UHFFFAOYSA-N
XLogP4.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide 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-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine
CID 106750874
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide
CID 81268916
4-(4-tert-butylpiperidin-1-yl)benzene-1,2-diamine
CID 106750697
[4-(4-tert-butylpiperidin-1-yl)-2-methylphenyl]methanol
CID 62135741
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 81275990
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 81269941
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889113
[3-(4-tert-butylazepan-1-yl)phenyl]methanamine
CID 102814062
2-bromo-4-(4-tert-butylpiperidin-1-yl)benzenecarboximidamide
CID 107279256

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide (CID 81268147) is 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide is Cc1cc(N2CCCC(C(C)(C)C)CC2)ccc1C(N)=S.
What is the InChIKey of 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide?
The InChIKey is DJJWJXNDIYWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-13-12-15(7-8-16(13)17(19)21)20-10-5-6-14(9-11-20)18(2,3)4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H2,19,21).
What are the key properties of 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide?
4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide has a molecular weight of 304.50 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81268147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).