4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide

C11H22N2S2 — CID 107455228

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide
SMILESCC1(C)CCN(CCCC(N)=S)CCS1
InChIInChI=1S/C11H22N2S2/c1-11(2)5-7-13(8-9-15-11)6-3-4-10(12)14/h3-9H2,1-2H3,(H2,12,14)
InChIKeyCFRVFFSGEQRSHY-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.27
Rot. Bonds4

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide

4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide (PubChem CID 107455228) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide
PubChem CID107455228
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide
SMILESCC1(C)CCN(CCCC(N)=S)CCS1
InChIInChI=1S/C11H22N2S2/c1-11(2)5-7-13(8-9-15-11)6-3-4-10(12)14/h3-9H2,1-2H3,(H2,12,14)
InChIKeyCFRVFFSGEQRSHY-UHFFFAOYSA-N
XLogP2.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide 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 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide (CID 107455228) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide is CC1(C)CCN(CCCC(N)=S)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide?
The InChIKey is CFRVFFSGEQRSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-11(2)5-7-13(8-9-15-11)6-3-4-10(12)14/h3-9H2,1-2H3,(H2,12,14).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide has a molecular weight of 246.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide is sourced from PubChem (CID 107455228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).