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

C10H20N2S2 — CID 107455201

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide
SMILESCC1(C)CCN(CCC(N)=S)CCS1
InChIInChI=1S/C10H20N2S2/c1-10(2)4-6-12(7-8-14-10)5-3-9(11)13/h3-8H2,1-2H3,(H2,11,13)
InChIKeyGMOIYGRQSMUFFY-UHFFFAOYSA-N
MW232.42 g/mol
LogP1.88
Rot. Bonds3

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

3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide (PubChem CID 107455201) has the molecular formula C10H20N2S2 and a molecular weight of 232.42 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide
PubChem CID107455201
Molecular FormulaC10H20N2S2
Molecular Weight232.42 g/mol
Exact Mass232.11
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide
SMILESCC1(C)CCN(CCC(N)=S)CCS1
InChIInChI=1S/C10H20N2S2/c1-10(2)4-6-12(7-8-14-10)5-3-9(11)13/h3-8H2,1-2H3,(H2,11,13)
InChIKeyGMOIYGRQSMUFFY-UHFFFAOYSA-N
XLogP1.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 51.88
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)propanethioamide?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide (CID 107455201) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide is CC1(C)CCN(CCC(N)=S)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide?
The InChIKey is GMOIYGRQSMUFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S2/c1-10(2)4-6-12(7-8-14-10)5-3-9(11)13/h3-8H2,1-2H3,(H2,11,13).
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanethioamide has a molecular weight of 232.42 g/mol, XLogP of 1.88, 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)propanethioamide is sourced from PubChem (CID 107455201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).