2-pyridin-3-ylthiane-2-carbothioamide

C11H14N2S2 — CID 19894701

IUPAC2-pyridin-3-ylthiane-2-carbothioamide
SMILESNC(=S)C1(c2cccnc2)CCCCS1
InChIInChI=1S/C11H14N2S2/c12-10(14)11(5-1-2-7-15-11)9-4-3-6-13-8-9/h3-4,6,8H,1-2,5,7H2,(H2,12,14)
InChIKeyDHMXMESKZWDTGE-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.48
Rot. Bonds2

About 2-pyridin-3-ylthiane-2-carbothioamide

2-pyridin-3-ylthiane-2-carbothioamide (PubChem CID 19894701) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-pyridin-3-ylthiane-2-carbothioamide.

Molecular Properties

Compound Name2-pyridin-3-ylthiane-2-carbothioamide
PubChem CID19894701
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC Name2-pyridin-3-ylthiane-2-carbothioamide
SMILESNC(=S)C1(c2cccnc2)CCCCS1
InChIInChI=1S/C11H14N2S2/c12-10(14)11(5-1-2-7-15-11)9-4-3-6-13-8-9/h3-4,6,8H,1-2,5,7H2,(H2,12,14)
InChIKeyDHMXMESKZWDTGE-UHFFFAOYSA-N
XLogP2.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.48
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

methyl 2-pyridin-3-ylthiane-2-carbodithioate
CID 11777886
N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
CID 56629926
2-pyridin-3-ylthiane-2-carbonitrile
CID 10420461
3-(1-fluorocyclobutyl)pyridine
CID 158766896
2-(1-pyridin-3-ylcyclohexyl)ethanamine
CID 83819763
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61125063
3-(2-phenylpiperidin-2-yl)pyridine
CID 173052261
2-methyl-3-pyridin-3-ylthiolan-3-ol
CID 112708905
ethane;3-(1-methylcyclobutyl)pyridine
CID 142353863
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19794558
2-cyclohexyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 22366741
2,3-bis[(1-pyridin-3-ylcyclopentyl)methyl]benzamide
CID 151541891

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylthiane-2-carbothioamide?
The IUPAC name of 2-pyridin-3-ylthiane-2-carbothioamide (CID 19894701) is 2-pyridin-3-ylthiane-2-carbothioamide.
What is the SMILES notation for 2-pyridin-3-ylthiane-2-carbothioamide?
The canonical SMILES for 2-pyridin-3-ylthiane-2-carbothioamide is NC(=S)C1(c2cccnc2)CCCCS1.
What is the InChIKey of 2-pyridin-3-ylthiane-2-carbothioamide?
The InChIKey is DHMXMESKZWDTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c12-10(14)11(5-1-2-7-15-11)9-4-3-6-13-8-9/h3-4,6,8H,1-2,5,7H2,(H2,12,14).
What are the key properties of 2-pyridin-3-ylthiane-2-carbothioamide?
2-pyridin-3-ylthiane-2-carbothioamide has a molecular weight of 238.38 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylthiane-2-carbothioamide is sourced from PubChem (CID 19894701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).