quinolin-2-ylmethylcarbamothioic S-acid

C11H10N2OS — CID 135200378

IUPACquinolin-2-ylmethylcarbamothioic S-acid
SMILESO=C(S)NCc1ccc2ccccc2n1
InChIInChI=1S/C11H10N2OS/c14-11(15)12-7-9-6-5-8-3-1-2-4-10(8)13-9/h1-6H,7H2,(H2,12,14,15)
InChIKeyONEJGTVPBUCTQE-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.37
Rot. Bonds2

About quinolin-2-ylmethylcarbamothioic S-acid

quinolin-2-ylmethylcarbamothioic S-acid (PubChem CID 135200378) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is quinolin-2-ylmethylcarbamothioic S-acid.

Molecular Properties

Compound Namequinolin-2-ylmethylcarbamothioic S-acid
PubChem CID135200378
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Namequinolin-2-ylmethylcarbamothioic S-acid
SMILESO=C(S)NCc1ccc2ccccc2n1
InChIInChI=1S/C11H10N2OS/c14-11(15)12-7-9-6-5-8-3-1-2-4-10(8)13-9/h1-6H,7H2,(H2,12,14,15)
InChIKeyONEJGTVPBUCTQE-UHFFFAOYSA-N
XLogP2.37
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.37
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

3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide
CID 110734097
3-methylsulfanyl-N-(quinolin-2-ylmethyl)propanamide
CID 77090150
N-(quinolin-2-ylmethyl)-3-thiophen-2-ylpropanamide
CID 110734093
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
2-(cyclopropylmethylsulfanyl)-N-(quinolin-2-ylmethyl)acetamide
CID 90649184
4-[ethyl(methyl)amino]-N-(quinolin-2-ylmethyl)benzamide
CID 71936715
3-methoxy-N-(quinolin-2-ylmethyl)benzamide
CID 110734068
1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride
CID 21483611
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
N-[2-(quinolin-2-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 115573545
2-(quinolin-2-ylmethylamino)ethanol;hydrochloride
CID 54612158
methyl (2S)-2-(quinolin-2-ylmethylamino)propanoate
CID 61141163

Frequently Asked Questions

What is the IUPAC name of quinolin-2-ylmethylcarbamothioic S-acid?
The IUPAC name of quinolin-2-ylmethylcarbamothioic S-acid (CID 135200378) is quinolin-2-ylmethylcarbamothioic S-acid.
What is the SMILES notation for quinolin-2-ylmethylcarbamothioic S-acid?
The canonical SMILES for quinolin-2-ylmethylcarbamothioic S-acid is O=C(S)NCc1ccc2ccccc2n1.
What is the InChIKey of quinolin-2-ylmethylcarbamothioic S-acid?
The InChIKey is ONEJGTVPBUCTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-11(15)12-7-9-6-5-8-3-1-2-4-10(8)13-9/h1-6H,7H2,(H2,12,14,15).
What are the key properties of quinolin-2-ylmethylcarbamothioic S-acid?
quinolin-2-ylmethylcarbamothioic S-acid has a molecular weight of 218.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-2-ylmethylcarbamothioic S-acid is sourced from PubChem (CID 135200378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).