2-pyridin-4-ylethylcarbamothioic S-acid

C8H10N2OS — CID 115170339

IUPAC2-pyridin-4-ylethylcarbamothioic S-acid
SMILESO=C(S)NCCc1ccncc1
InChIInChI=1S/C8H10N2OS/c11-8(12)10-6-3-7-1-4-9-5-2-7/h1-2,4-5H,3,6H2,(H2,10,11,12)
InChIKeyWAJKJGJEDLUADZ-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.26
Rot. Bonds3

About 2-pyridin-4-ylethylcarbamothioic S-acid

2-pyridin-4-ylethylcarbamothioic S-acid (PubChem CID 115170339) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-pyridin-4-ylethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-pyridin-4-ylethylcarbamothioic S-acid
PubChem CID115170339
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-pyridin-4-ylethylcarbamothioic S-acid
SMILESO=C(S)NCCc1ccncc1
InChIInChI=1S/C8H10N2OS/c11-8(12)10-6-3-7-1-4-9-5-2-7/h1-2,4-5H,3,6H2,(H2,10,11,12)
InChIKeyWAJKJGJEDLUADZ-UHFFFAOYSA-N
XLogP1.26
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.26
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

2-phenylethylcarbamothioic S-acid
CID 11116669
2-hydroxy-N-(2-pyridin-4-ylethyl)acetamide
CID 83816903
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
2-bromo-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 82110489
2-fluoro-N-(2-pyridin-4-ylethyl)propanamide
CID 174360560
N-(2-pyridin-4-ylethyl)thiohydroxylamine
CID 146641300
3,3-dimethyl-N-(2-pyridin-4-ylethyl)butanamide
CID 129259489
2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid
CID 115170240
3-chloro-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 62727761
2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide
CID 107769161
4-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 70990816
N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258758

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylethylcarbamothioic S-acid?
The IUPAC name of 2-pyridin-4-ylethylcarbamothioic S-acid (CID 115170339) is 2-pyridin-4-ylethylcarbamothioic S-acid.
What is the SMILES notation for 2-pyridin-4-ylethylcarbamothioic S-acid?
The canonical SMILES for 2-pyridin-4-ylethylcarbamothioic S-acid is O=C(S)NCCc1ccncc1.
What is the InChIKey of 2-pyridin-4-ylethylcarbamothioic S-acid?
The InChIKey is WAJKJGJEDLUADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c11-8(12)10-6-3-7-1-4-9-5-2-7/h1-2,4-5H,3,6H2,(H2,10,11,12).
What are the key properties of 2-pyridin-4-ylethylcarbamothioic S-acid?
2-pyridin-4-ylethylcarbamothioic S-acid has a molecular weight of 182.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylethylcarbamothioic S-acid is sourced from PubChem (CID 115170339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).