3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide

C11H22N2S2 — CID 107455219

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H22N2S2/c1-9(8-10(12)14)13-5-4-11(2,3)15-7-6-13/h9H,4-8H2,1-3H3,(H2,12,14)
InChIKeyQRMJJOYYZDZDJE-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.27
Rot. Bonds3

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

3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide (PubChem CID 107455219) 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)butanethioamide.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide
PubChem CID107455219
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H22N2S2/c1-9(8-10(12)14)13-5-4-11(2,3)15-7-6-13/h9H,4-8H2,1-3H3,(H2,12,14)
InChIKeyQRMJJOYYZDZDJE-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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)butanethioamide?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide (CID 107455219) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide is CC(CC(N)=S)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide?
The InChIKey is QRMJJOYYZDZDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-9(8-10(12)14)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)butanethioamide?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanethioamide has a molecular weight of 246.44 g/mol, XLogP of 2.27, 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)butanethioamide is sourced from PubChem (CID 107455219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).