pyridin-2-ylmethylcarbamothioic S-acid

C7H8N2OS — CID 22756402

IUPACpyridin-2-ylmethylcarbamothioic S-acid
SMILESO=C(S)NCc1ccccn1
InChIInChI=1S/C7H8N2OS/c10-7(11)9-5-6-3-1-2-4-8-6/h1-4H,5H2,(H2,9,10,11)
InChIKeyGFACJPYAZWJKMF-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.22
Rot. Bonds2

About pyridin-2-ylmethylcarbamothioic S-acid

pyridin-2-ylmethylcarbamothioic S-acid (PubChem CID 22756402) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is pyridin-2-ylmethylcarbamothioic S-acid.

Molecular Properties

Compound Namepyridin-2-ylmethylcarbamothioic S-acid
PubChem CID22756402
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Namepyridin-2-ylmethylcarbamothioic S-acid
SMILESO=C(S)NCc1ccccn1
InChIInChI=1S/C7H8N2OS/c10-7(11)9-5-6-3-1-2-4-8-6/h1-4H,5H2,(H2,9,10,11)
InChIKeyGFACJPYAZWJKMF-UHFFFAOYSA-N
XLogP1.22
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylethanamine;pyridin-2-ylmethylcarbamothioic S-acid
CID 173452330
2-pyridin-2-ylethylcarbamothioic S-acid
CID 87074091
3-iodo-N-(pyridin-2-ylmethyl)propanamide
CID 163408162
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
2,2,3,3-tetrafluoro-N,N'-bis(pyridin-2-ylmethyl)butanediamide
CID 2164897
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
2-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 142012577
2-(hydroxyamino)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 3676320
N,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
3-oxo-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 102234841
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethylcarbamothioic S-acid?
The IUPAC name of pyridin-2-ylmethylcarbamothioic S-acid (CID 22756402) is pyridin-2-ylmethylcarbamothioic S-acid.
What is the SMILES notation for pyridin-2-ylmethylcarbamothioic S-acid?
The canonical SMILES for pyridin-2-ylmethylcarbamothioic S-acid is O=C(S)NCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethylcarbamothioic S-acid?
The InChIKey is GFACJPYAZWJKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c10-7(11)9-5-6-3-1-2-4-8-6/h1-4H,5H2,(H2,9,10,11).
What are the key properties of pyridin-2-ylmethylcarbamothioic S-acid?
pyridin-2-ylmethylcarbamothioic S-acid has a molecular weight of 168.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethylcarbamothioic S-acid is sourced from PubChem (CID 22756402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).