2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide

C15H22N2S — CID 63622416

IUPAC2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H22N2S/c1-12-5-4-9-17(10-8-12)11-13-6-2-3-7-14(13)15(16)18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,16,18)
InChIKeyAOAZSDOMBWPALE-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.94
Rot. Bonds3

About 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide

2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 63622416) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID63622416
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H22N2S/c1-12-5-4-9-17(10-8-12)11-13-6-2-3-7-14(13)15(16)18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,16,18)
InChIKeyAOAZSDOMBWPALE-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-methylazepan-1-yl)methyl]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

1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 62368620
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
1-[(2-carbamoylphenyl)methyl]piperidine-3-carboxylic acid
CID 43440689
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide (CID 63622416) is 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide is CC1CCCN(Cc2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is AOAZSDOMBWPALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-12-5-4-9-17(10-8-12)11-13-6-2-3-7-14(13)15(16)18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,16,18).
What are the key properties of 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide?
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63622416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).