3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide

C11H22N2S2 — CID 107455221

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide
SMILESCC(CN1CCSC(C)(C)CC1)C(N)=S
InChIInChI=1S/C11H22N2S2/c1-9(10(12)14)8-13-5-4-11(2,3)15-7-6-13/h9H,4-8H2,1-3H3,(H2,12,14)
InChIKeyLMCGGGSHKKMJGL-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.13
Rot. Bonds3

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide (PubChem CID 107455221) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide
PubChem CID107455221
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide
SMILESCC(CN1CCSC(C)(C)CC1)C(N)=S
InChIInChI=1S/C11H22N2S2/c1-9(10(12)14)8-13-5-4-11(2,3)15-7-6-13/h9H,4-8H2,1-3H3,(H2,12,14)
InChIKeyLMCGGGSHKKMJGL-UHFFFAOYSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide (CID 107455221) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide is CC(CN1CCSC(C)(C)CC1)C(N)=S.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide?
The InChIKey is LMCGGGSHKKMJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-9(10(12)14)8-13-5-4-11(2,3)15-7-6-13/h9H,4-8H2,1-3H3,(H2,12,14).
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropanethioamide has a molecular weight of 246.44 g/mol, XLogP of 2.13, 3 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-thiazepan-4-yl)-2-methylpropanethioamide is sourced from PubChem (CID 107455221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).