(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride

C15H18ClN3S — CID 16682428

IUPAC(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)Sc1c(CC=C)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H17N3S.ClH/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17;/h4-5,7-8H,1,6H2,2-3H3,(H3,16,17);1H
InChIKeyYQWHTOIJOWPLTR-UHFFFAOYSA-N
MW307.85 g/mol
LogP3.99
Rot. Bonds3

About (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride

(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride (PubChem CID 16682428) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride
PubChem CID16682428
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)Sc1c(CC=C)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H17N3S.ClH/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17;/h4-5,7-8H,1,6H2,2-3H3,(H3,16,17);1H
InChIKeyYQWHTOIJOWPLTR-UHFFFAOYSA-N
XLogP3.99
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 53.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride?
The IUPAC name of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride (CID 16682428) is (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride.
What is the SMILES notation for (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride?
The canonical SMILES for (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)Sc1c(CC=C)c(C)nc2c(C)cccc12.
What is the InChIKey of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride?
The InChIKey is YQWHTOIJOWPLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S.ClH/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17;/h4-5,7-8H,1,6H2,2-3H3,(H3,16,17);1H.
What are the key properties of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride?
(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride has a molecular weight of 307.85 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate;hydrochloride is sourced from PubChem (CID 16682428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).