(3-methyl-2-pyridinyl)methyl carbamimidothioate

C8H11N3S — CID 112651554

IUPAC(3-methyl-2-pyridinyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ncccc1C
InChIInChI=1S/C8H11N3S/c1-6-3-2-4-11-7(6)5-12-8(9)10/h2-4H,5H2,1H3,(H3,9,10)
InChIKeyLMFXFAOUYSSVIH-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.52
Rot. Bonds2

About (3-methyl-2-pyridinyl)methyl carbamimidothioate

(3-methyl-2-pyridinyl)methyl carbamimidothioate (PubChem CID 112651554) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is (3-methyl-2-pyridinyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(3-methyl-2-pyridinyl)methyl carbamimidothioate
PubChem CID112651554
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name(3-methyl-2-pyridinyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ncccc1C
InChIInChI=1S/C8H11N3S/c1-6-3-2-4-11-7(6)5-12-8(9)10/h2-4H,5H2,1H3,(H3,9,10)
InChIKeyLMFXFAOUYSSVIH-UHFFFAOYSA-N
XLogP1.52
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-2-pyridinyl) carbamimidothioate
CID 155230564
S-[(3-methyl-2-pyridinyl)methyl] propanethioate
CID 14109335
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543
3-[(3-methyl-2-pyridinyl)methoxy]benzenecarboximidamide
CID 112650495
4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboximidamide
CID 107162142
benzyl carbamimidothioate;hydron;iodide
CID 174804173
3-(3-methyl-2-pyridinyl)propanamide
CID 20592751
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate
CID 59591139
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
CID 65212039
3-methyl-2-prop-2-enylpyridine
CID 18185591

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyridinyl)methyl carbamimidothioate?
The IUPAC name of (3-methyl-2-pyridinyl)methyl carbamimidothioate (CID 112651554) is (3-methyl-2-pyridinyl)methyl carbamimidothioate.
What is the SMILES notation for (3-methyl-2-pyridinyl)methyl carbamimidothioate?
The canonical SMILES for (3-methyl-2-pyridinyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ncccc1C.
What is the InChIKey of (3-methyl-2-pyridinyl)methyl carbamimidothioate?
The InChIKey is LMFXFAOUYSSVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-6-3-2-4-11-7(6)5-12-8(9)10/h2-4H,5H2,1H3,(H3,9,10).
What are the key properties of (3-methyl-2-pyridinyl)methyl carbamimidothioate?
(3-methyl-2-pyridinyl)methyl carbamimidothioate has a molecular weight of 181.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyridinyl)methyl carbamimidothioate is sourced from PubChem (CID 112651554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).