2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide

C12H22N2OS2 — CID 114237249

IUPAC2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCCC(SC)CC1)C(N)=S
InChIInChI=1S/C12H22N2OS2/c1-3-10(11(13)16)12(15)14-7-4-5-9(17-2)6-8-14/h9-10H,3-8H2,1-2H3,(H2,13,16)
InChIKeyVGBGJHQPVVRRCA-UHFFFAOYSA-N
MW274.45 g/mol
LogP2.04
Rot. Bonds4

About 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide

2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide (PubChem CID 114237249) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide
PubChem CID114237249
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCCC(SC)CC1)C(N)=S
InChIInChI=1S/C12H22N2OS2/c1-3-10(11(13)16)12(15)14-7-4-5-9(17-2)6-8-14/h9-10H,3-8H2,1-2H3,(H2,13,16)
InChIKeyVGBGJHQPVVRRCA-UHFFFAOYSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.04
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

2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide
CID 103495625
2-(4,4-dimethylazepane-1-carbonyl)butanethioamide
CID 65280962
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
CID 112625450
2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
CID 63514286
N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide
CID 114237250
N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide
CID 77002393
6-amino-2-methyl-1-(4-methylsulfanylpiperidin-1-yl)heptan-1-one
CID 114237000
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 114237053
2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide
CID 55215265
3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
CID 114238455
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 114237959

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide?
The IUPAC name of 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide (CID 114237249) is 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide?
The canonical SMILES for 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide is CCC(C(=O)N1CCCC(SC)CC1)C(N)=S.
What is the InChIKey of 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide?
The InChIKey is VGBGJHQPVVRRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-3-10(11(13)16)12(15)14-7-4-5-9(17-2)6-8-14/h9-10H,3-8H2,1-2H3,(H2,13,16).
What are the key properties of 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide?
2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide has a molecular weight of 274.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide is sourced from PubChem (CID 114237249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).