quinolin-2-ylmethyl carbamimidothioate;hydrochloride

C11H12ClN3S — CID 127031700

IUPACquinolin-2-ylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc2ccccc2n1
InChIInChI=1S/C11H11N3S.ClH/c12-11(13)15-7-9-6-5-8-3-1-2-4-10(8)14-9;/h1-6H,7H2,(H3,12,13);1H
InChIKeyCNPCHLPCXHAXIY-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.78
Rot. Bonds2

About quinolin-2-ylmethyl carbamimidothioate;hydrochloride

quinolin-2-ylmethyl carbamimidothioate;hydrochloride (PubChem CID 127031700) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is quinolin-2-ylmethyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namequinolin-2-ylmethyl carbamimidothioate;hydrochloride
PubChem CID127031700
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Namequinolin-2-ylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc2ccccc2n1
InChIInChI=1S/C11H11N3S.ClH/c12-11(13)15-7-9-6-5-8-3-1-2-4-10(8)14-9;/h1-6H,7H2,(H3,12,13);1H
InChIKeyCNPCHLPCXHAXIY-UHFFFAOYSA-N
XLogP2.78
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of quinolin-2-ylmethyl carbamimidothioate;hydrochloride?
The IUPAC name of quinolin-2-ylmethyl carbamimidothioate;hydrochloride (CID 127031700) is quinolin-2-ylmethyl carbamimidothioate;hydrochloride.
What is the SMILES notation for quinolin-2-ylmethyl carbamimidothioate;hydrochloride?
The canonical SMILES for quinolin-2-ylmethyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc2ccccc2n1.
What is the InChIKey of quinolin-2-ylmethyl carbamimidothioate;hydrochloride?
The InChIKey is CNPCHLPCXHAXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S.ClH/c12-11(13)15-7-9-6-5-8-3-1-2-4-10(8)14-9;/h1-6H,7H2,(H3,12,13);1H.
What are the key properties of quinolin-2-ylmethyl carbamimidothioate;hydrochloride?
quinolin-2-ylmethyl carbamimidothioate;hydrochloride has a molecular weight of 253.76 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-2-ylmethyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 127031700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).