3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide

C9H18N2S2 — CID 131113507

IUPAC3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide
SMILESCC1CSCCN(CCC(N)=S)C1
InChIInChI=1S/C9H18N2S2/c1-8-6-11(3-2-9(10)12)4-5-13-7-8/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyLKEFJCCOVJTDGU-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.35
Rot. Bonds3

About 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide

3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide (PubChem CID 131113507) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide.

Molecular Properties

Compound Name3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide
PubChem CID131113507
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide
SMILESCC1CSCCN(CCC(N)=S)C1
InChIInChI=1S/C9H18N2S2/c1-8-6-11(3-2-9(10)12)4-5-13-7-8/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyLKEFJCCOVJTDGU-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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-thiomorpholin-4-ylpropanethioamide
CID 28787445
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
4-(2-bromoethyl)-6-methyl-1,4-thiazepane
CID 130820239
3-[3-(diethylamino)pyrrolidin-1-yl]propanethioamide
CID 63169620
2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile
CID 130820228
2,2-dimethyl-4-(3-methylthiomorpholin-4-yl)butanethioamide
CID 65248640
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide
CID 81464002
3-(azepan-1-yl)propanethioamide
CID 24698723
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937809
3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 131071380
2-(3-methylpyrrolidin-1-yl)ethanethioamide
CID 61224229
3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
CID 28745025

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide?
The IUPAC name of 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide (CID 131113507) is 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide.
What is the SMILES notation for 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide?
The canonical SMILES for 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide is CC1CSCCN(CCC(N)=S)C1.
What is the InChIKey of 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide?
The InChIKey is LKEFJCCOVJTDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-8-6-11(3-2-9(10)12)4-5-13-7-8/h8H,2-7H2,1H3,(H2,10,12).
What are the key properties of 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide?
3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide has a molecular weight of 218.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide is sourced from PubChem (CID 131113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).