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

C8H16N2S2 — CID 61419395

IUPAC3-(1,4-thiazepan-4-yl)propanethioamide
SMILESNC(=S)CCN1CCCSCC1
InChIInChI=1S/C8H16N2S2/c9-8(11)2-4-10-3-1-6-12-7-5-10/h1-7H2,(H2,9,11)
InChIKeyCOIHFLYDEAKBNF-UHFFFAOYSA-N
MW204.36 g/mol
LogP1.10
Rot. Bonds3

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

3-(1,4-thiazepan-4-yl)propanethioamide (PubChem CID 61419395) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)propanethioamide.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)propanethioamide
PubChem CID61419395
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC Name3-(1,4-thiazepan-4-yl)propanethioamide
SMILESNC(=S)CCN1CCCSCC1
InChIInChI=1S/C8H16N2S2/c9-8(11)2-4-10-3-1-6-12-7-5-10/h1-7H2,(H2,9,11)
InChIKeyCOIHFLYDEAKBNF-UHFFFAOYSA-N
XLogP1.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 51.10
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-Thiazepan-4-yl)propan-1-amine
CID 61418623
4-(1,4-Thiazepan-4-yl)butan-1-amine
CID 61418624
N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 61419042
N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 61419043
2-(1,4-Thiazepan-4-yl)ethanethioamide
CID 61419394
4-(1,4-Thiazepan-4-yl)butanethioamide
CID 61419452
2-Methyl-3-(1,4-thiazepan-4-yl)propanethioamide
CID 61419559
3-(1,4-Thiazepan-4-yl)pentanethioamide
CID 61419560
3-(1,4-Thiazepan-4-yl)butanethioamide
CID 61419827
N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 61419849
5-(1,4-Thiazepan-4-yl)pentanethioamide
CID 61522626
2-(1,4-Thiazepan-4-yl)propanethioamide
CID 61691278

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepan-4-yl)propanethioamide?
The IUPAC name of 3-(1,4-thiazepan-4-yl)propanethioamide (CID 61419395) is 3-(1,4-thiazepan-4-yl)propanethioamide.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)propanethioamide?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)propanethioamide is NC(=S)CCN1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)propanethioamide?
The InChIKey is COIHFLYDEAKBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c9-8(11)2-4-10-3-1-6-12-7-5-10/h1-7H2,(H2,9,11).
What are the key properties of 3-(1,4-thiazepan-4-yl)propanethioamide?
3-(1,4-thiazepan-4-yl)propanethioamide has a molecular weight of 204.36 g/mol, XLogP of 1.10, 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)propanethioamide is sourced from PubChem (CID 61419395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).