3-(1,4-thiazepan-4-yl)pentanethioamide

C10H20N2S2 — CID 61419560

IUPAC3-(1,4-thiazepan-4-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCCSCC1
InChIInChI=1S/C10H20N2S2/c1-2-9(8-10(11)13)12-4-3-6-14-7-5-12/h9H,2-8H2,1H3,(H2,11,13)
InChIKeySOWQUJDLLAQXNQ-UHFFFAOYSA-N
MW232.42 g/mol
LogP1.88
Rot. Bonds4

About 3-(1,4-thiazepan-4-yl)pentanethioamide

3-(1,4-thiazepan-4-yl)pentanethioamide (PubChem CID 61419560) has the molecular formula C10H20N2S2 and a molecular weight of 232.42 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)pentanethioamide.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)pentanethioamide
PubChem CID61419560
Molecular FormulaC10H20N2S2
Molecular Weight232.42 g/mol
Exact Mass232.11
IUPAC Name3-(1,4-thiazepan-4-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCCSCC1
InChIInChI=1S/C10H20N2S2/c1-2-9(8-10(11)13)12-4-3-6-14-7-5-12/h9H,2-8H2,1H3,(H2,11,13)
InChIKeySOWQUJDLLAQXNQ-UHFFFAOYSA-N
XLogP1.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(1,4-thiazepan-4-yl)pentanethioamide?
The IUPAC name of 3-(1,4-thiazepan-4-yl)pentanethioamide (CID 61419560) is 3-(1,4-thiazepan-4-yl)pentanethioamide.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)pentanethioamide?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)pentanethioamide is CCC(CC(N)=S)N1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)pentanethioamide?
The InChIKey is SOWQUJDLLAQXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S2/c1-2-9(8-10(11)13)12-4-3-6-14-7-5-12/h9H,2-8H2,1H3,(H2,11,13).
What are the key properties of 3-(1,4-thiazepan-4-yl)pentanethioamide?
3-(1,4-thiazepan-4-yl)pentanethioamide has a molecular weight of 232.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepan-4-yl)pentanethioamide is sourced from PubChem (CID 61419560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).