2-methylsulfonylpyridine-4-carbothioamide

C7H8N2O2S2 — CID 47003466

IUPAC2-methylsulfonylpyridine-4-carbothioamide
SMILESCS(=O)(=O)c1cc(C(N)=S)ccn1
InChIInChI=1S/C7H8N2O2S2/c1-13(10,11)6-4-5(7(8)12)2-3-9-6/h2-4H,1H3,(H2,8,12)
InChIKeyLFQXYZAWRWHGSY-UHFFFAOYSA-N
MW216.29 g/mol
LogP0.12
Rot. Bonds2

About 2-methylsulfonylpyridine-4-carbothioamide

2-methylsulfonylpyridine-4-carbothioamide (PubChem CID 47003466) has the molecular formula C7H8N2O2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-methylsulfonylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-methylsulfonylpyridine-4-carbothioamide
PubChem CID47003466
Molecular FormulaC7H8N2O2S2
Molecular Weight216.29 g/mol
Exact Mass216.00
IUPAC Name2-methylsulfonylpyridine-4-carbothioamide
SMILESCS(=O)(=O)c1cc(C(N)=S)ccn1
InChIInChI=1S/C7H8N2O2S2/c1-13(10,11)6-4-5(7(8)12)2-3-9-6/h2-4H,1H3,(H2,8,12)
InChIKeyLFQXYZAWRWHGSY-UHFFFAOYSA-N
XLogP0.12
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfonyl-4-pyridinyl)ethanamine
CID 68653792
2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide
CID 43345578
4-(2-methylsulfonyl-4-pyridinyl)but-3-enamide
CID 68521900
N-[(1S)-3-amino-1-(2-methylsulfonyl-4-pyridinyl)-3-oxopropyl]pyridine-4-carboxamide
CID 140582644
2-(2-methylphenoxy)pyridine-4-carbothioamide
CID 24710338
(4-methylsulfonyl-2-pyridinyl)thiourea
CID 134821944
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
2-(4-chlorobenzoyl)pyridine-4-carbothioamide
CID 5372484
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956262
2-[(4-carbamothioyl-2-pyridinyl)amino]-N-methylpropanamide
CID 61467404
(2S,4S)-4-amino-4-(2-methylsulfonyl-4-pyridinyl)butane-1,2-diol
CID 68653266
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpyridine-4-carbothioamide?
The IUPAC name of 2-methylsulfonylpyridine-4-carbothioamide (CID 47003466) is 2-methylsulfonylpyridine-4-carbothioamide.
What is the SMILES notation for 2-methylsulfonylpyridine-4-carbothioamide?
The canonical SMILES for 2-methylsulfonylpyridine-4-carbothioamide is CS(=O)(=O)c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-methylsulfonylpyridine-4-carbothioamide?
The InChIKey is LFQXYZAWRWHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S2/c1-13(10,11)6-4-5(7(8)12)2-3-9-6/h2-4H,1H3,(H2,8,12).
What are the key properties of 2-methylsulfonylpyridine-4-carbothioamide?
2-methylsulfonylpyridine-4-carbothioamide has a molecular weight of 216.29 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpyridine-4-carbothioamide is sourced from PubChem (CID 47003466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).