3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide

C12H18N4S2 — CID 114237305

IUPAC3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide
SMILESCSC1CCCN(c2nccnc2C(N)=S)CC1
InChIInChI=1S/C12H18N4S2/c1-18-9-3-2-7-16(8-4-9)12-10(11(13)17)14-5-6-15-12/h5-6,9H,2-4,7-8H2,1H3,(H2,13,17)
InChIKeyMYHFOEQFHMKNFM-UHFFFAOYSA-N
MW282.44 g/mol
LogP1.83
Rot. Bonds3

About 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide

3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide (PubChem CID 114237305) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide
PubChem CID114237305
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide
SMILESCSC1CCCN(c2nccnc2C(N)=S)CC1
InChIInChI=1S/C12H18N4S2/c1-18-9-3-2-7-16(8-4-9)12-10(11(13)17)14-5-6-15-12/h5-6,9H,2-4,7-8H2,1H3,(H2,13,17)
InChIKeyMYHFOEQFHMKNFM-UHFFFAOYSA-N
XLogP1.83
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-pyrrolidin-1-ylpyrazine-2-carbothioamide
CID 15564003
3-(4-piperidin-1-ylpiperidin-1-yl)pyrazine-2-carbothioamide
CID 62683600
3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide
CID 62684609
5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
CID 114236680
3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazine-2-carbothioamide
CID 62683934
[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol
CID 114237753
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide
CID 62967061
3-(2-propylpiperidin-1-yl)pyrazine-2-carbothioamide
CID 83055369
6-methoxy-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
CID 114236704
1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine
CID 114237251
6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide
CID 114237279
6-methyl-2-(4-methylsulfanylazepan-1-yl)pyridine-3-carbonitrile
CID 114237200

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide (CID 114237305) is 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide is CSC1CCCN(c2nccnc2C(N)=S)CC1.
What is the InChIKey of 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide?
The InChIKey is MYHFOEQFHMKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-18-9-3-2-7-16(8-4-9)12-10(11(13)17)14-5-6-15-12/h5-6,9H,2-4,7-8H2,1H3,(H2,13,17).
What are the key properties of 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide?
3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide has a molecular weight of 282.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide is sourced from PubChem (CID 114237305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).