[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride

C15H16Cl3N3S — CID 16682456

IUPAC[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)Sc1c(CC=C(Cl)Cl)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H15Cl2N3S.ClH/c1-8-4-3-5-11-13(8)20-9(2)10(6-7-12(16)17)14(11)21-15(18)19;/h3-5,7H,6H2,1-2H3,(H3,18,19);1H
InChIKeyWLCHBDGMIDZFJI-UHFFFAOYSA-N
MW376.74 g/mol
LogP5.12
Rot. Bonds3

About [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride

[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride (PubChem CID 16682456) has the molecular formula C15H16Cl3N3S and a molecular weight of 376.74 g/mol. Its IUPAC name is [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride
PubChem CID16682456
Molecular FormulaC15H16Cl3N3S
Molecular Weight376.74 g/mol
Exact Mass375.01
IUPAC Name[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)Sc1c(CC=C(Cl)Cl)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H15Cl2N3S.ClH/c1-8-4-3-5-11-13(8)20-9(2)10(6-7-12(16)17)14(11)21-15(18)19;/h3-5,7H,6H2,1-2H3,(H3,18,19);1H
InChIKeyWLCHBDGMIDZFJI-UHFFFAOYSA-N
XLogP5.12
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.74
LogP ≤ 55.12
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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Related Compounds

[5-(Carbamimidoylsulfanylmethyl)acridin-4-yl]methyl carbamimidothioate
CID 57614640
3-[(3-Ethyl-2,8-dimethylquinolin-4-yl)sulfanyl]propanenitrile
CID 1949827
2-(3-Allyl-2,8-dimethyl-quinolin-4-yl)-isothiourea
CID 16682428
Isothiourea, S-(3-allyl-2,8-dimethyl-4-quinolinyl)-
CID 611757
Isothiourea, S-[3-(3,3-dichloro-2-propenyl)-2,8-dimethyl-4-quinolinyl]-
CID 621727
2-Methyl-4-(methylthio)quinoline
CID 2801398
Acridin-9-ylmethyl carbamimidothioate
CID 127029967
Quinolin-2-ylmethyl carbamimidothioate;hydrochloride
CID 127031700
2-(Dichloromethyl)-4,6-dimethyl-2,3-dihydrothieno[3,2-c]quinoline
CID 3117158
8-Chloro-2-methyl-3-propyl-4-quinolinyl imidothiocarbamate hydrochloride
CID 2862007
Cambridge id 5687663
CID 45596988
[(3-Butyl-2-methyl-4-quinolyl)-dimethyl-$l^{4}-sulfanyl]formonitrile
CID 71594250

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride?
The IUPAC name of [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride (CID 16682456) is [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride?
The canonical SMILES for [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)Sc1c(CC=C(Cl)Cl)c(C)nc2c(C)cccc12.
What is the InChIKey of [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride?
The InChIKey is WLCHBDGMIDZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S.ClH/c1-8-4-3-5-11-13(8)20-9(2)10(6-7-12(16)17)14(11)21-15(18)19;/h3-5,7H,6H2,1-2H3,(H3,18,19);1H.
What are the key properties of [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride?
[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride has a molecular weight of 376.74 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate;hydrochloride is sourced from PubChem (CID 16682456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).