3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide

C15H20N2OS2 — CID 107455050

IUPAC3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
SMILESCC1(C)CCN(C(=O)c2cccc(C(N)=S)c2)CCS1
InChIInChI=1S/C15H20N2OS2/c1-15(2)6-7-17(8-9-20-15)14(18)12-5-3-4-11(10-12)13(16)19/h3-5,10H,6-9H2,1-2H3,(H2,16,19)
InChIKeyOXAIJGHTQMISNY-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.68
Rot. Bonds2

About 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide

3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide (PubChem CID 107455050) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
PubChem CID107455050
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
SMILESCC1(C)CCN(C(=O)c2cccc(C(N)=S)c2)CCS1
InChIInChI=1S/C15H20N2OS2/c1-15(2)6-7-17(8-9-20-15)14(18)12-5-3-4-11(10-12)13(16)19/h3-5,10H,6-9H2,1-2H3,(H2,16,19)
InChIKeyOXAIJGHTQMISNY-UHFFFAOYSA-N
XLogP2.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)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

(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 107457765
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
CID 107300658
3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 24698917
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
CID 103495637
3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide
CID 24689662
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 107455082
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide (CID 107455050) is 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide is CC1(C)CCN(C(=O)c2cccc(C(N)=S)c2)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide?
The InChIKey is OXAIJGHTQMISNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-15(2)6-7-17(8-9-20-15)14(18)12-5-3-4-11(10-12)13(16)19/h3-5,10H,6-9H2,1-2H3,(H2,16,19).
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide?
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide has a molecular weight of 308.47 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 107455050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).