(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate

C12H13ClN4S — CID 77060620

IUPAC(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate
SMILESCc1c(Cl)c(CSC(N)=NN)nc2ccccc12
InChIInChI=1S/C12H13ClN4S/c1-7-8-4-2-3-5-9(8)16-10(11(7)13)6-18-12(14)17-15/h2-5H,6,15H2,1H3,(H2,14,17)
InChIKeyBGCRHLNMVONIHS-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.62
Rot. Bonds2

About (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate

(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77060620) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate
PubChem CID77060620
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate
SMILESCc1c(Cl)c(CSC(N)=NN)nc2ccccc12
InChIInChI=1S/C12H13ClN4S/c1-7-8-4-2-3-5-9(8)16-10(11(7)13)6-18-12(14)17-15/h2-5H,6,15H2,1H3,(H2,14,17)
InChIKeyBGCRHLNMVONIHS-UHFFFAOYSA-N
XLogP2.62
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate (CID 77060620) is (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate is Cc1c(Cl)c(CSC(N)=NN)nc2ccccc12.
What is the InChIKey of (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is BGCRHLNMVONIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-7-8-4-2-3-5-9(8)16-10(11(7)13)6-18-12(14)17-15/h2-5H,6,15H2,1H3,(H2,14,17).
What are the key properties of (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate?
(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 280.78 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).