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

C9H18N2S2 — CID 61419452

IUPAC4-(1,4-thiazepan-4-yl)butanethioamide
SMILESNC(=S)CCCN1CCCSCC1
InChIInChI=1S/C9H18N2S2/c10-9(12)3-1-4-11-5-2-7-13-8-6-11/h1-8H2,(H2,10,12)
InChIKeyFXSICFYKYHPOBH-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.49
Rot. Bonds4

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

4-(1,4-thiazepan-4-yl)butanethioamide (PubChem CID 61419452) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 4-(1,4-thiazepan-4-yl)butanethioamide.

Molecular Properties

Compound Name4-(1,4-thiazepan-4-yl)butanethioamide
PubChem CID61419452
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name4-(1,4-thiazepan-4-yl)butanethioamide
SMILESNC(=S)CCCN1CCCSCC1
InChIInChI=1S/C9H18N2S2/c10-9(12)3-1-4-11-5-2-7-13-8-6-11/h1-8H2,(H2,10,12)
InChIKeyFXSICFYKYHPOBH-UHFFFAOYSA-N
XLogP1.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.49
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 4-(1,4-thiazepan-4-yl)butanethioamide?
The IUPAC name of 4-(1,4-thiazepan-4-yl)butanethioamide (CID 61419452) is 4-(1,4-thiazepan-4-yl)butanethioamide.
What is the SMILES notation for 4-(1,4-thiazepan-4-yl)butanethioamide?
The canonical SMILES for 4-(1,4-thiazepan-4-yl)butanethioamide is NC(=S)CCCN1CCCSCC1.
What is the InChIKey of 4-(1,4-thiazepan-4-yl)butanethioamide?
The InChIKey is FXSICFYKYHPOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c10-9(12)3-1-4-11-5-2-7-13-8-6-11/h1-8H2,(H2,10,12).
What are the key properties of 4-(1,4-thiazepan-4-yl)butanethioamide?
4-(1,4-thiazepan-4-yl)butanethioamide has a molecular weight of 218.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepan-4-yl)butanethioamide is sourced from PubChem (CID 61419452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).