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

C9H18N2S2 — CID 61419827

IUPAC3-(1,4-thiazepan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCSCC1
InChIInChI=1S/C9H18N2S2/c1-8(7-9(10)12)11-3-2-5-13-6-4-11/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyWRYICKCOASVDEM-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.49
Rot. Bonds3

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

3-(1,4-thiazepan-4-yl)butanethioamide (PubChem CID 61419827) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)butanethioamide.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)butanethioamide
PubChem CID61419827
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name3-(1,4-thiazepan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCSCC1
InChIInChI=1S/C9H18N2S2/c1-8(7-9(10)12)11-3-2-5-13-6-4-11/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyWRYICKCOASVDEM-UHFFFAOYSA-N
XLogP1.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

3-(1,4-oxazepan-4-yl)butanethioamide
CID 62988867
N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 62411870
4-(1,4-thiazepan-4-yl)pentanehydrazide
CID 63578775
3-thiomorpholin-4-ylbutanehydrazide
CID 63569224
2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine
CID 62412047
3-(3-ethylpiperidin-1-yl)butanethioamide
CID 60914688
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide
CID 60915057
N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine
CID 62412235
4-pentan-2-ylthiomorpholine
CID 127402640
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide
CID 79932274
3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide
CID 54945091
2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide
CID 79408484

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepan-4-yl)butanethioamide?
The IUPAC name of 3-(1,4-thiazepan-4-yl)butanethioamide (CID 61419827) is 3-(1,4-thiazepan-4-yl)butanethioamide.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)butanethioamide?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)butanethioamide is CC(CC(N)=S)N1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)butanethioamide?
The InChIKey is WRYICKCOASVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-8(7-9(10)12)11-3-2-5-13-6-4-11/h8H,2-7H2,1H3,(H2,10,12).
What are the key properties of 3-(1,4-thiazepan-4-yl)butanethioamide?
3-(1,4-thiazepan-4-yl)butanethioamide has a molecular weight of 218.39 g/mol, XLogP of 1.49, 3 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)butanethioamide is sourced from PubChem (CID 61419827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).