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

C15H15Cl2N3S — CID 621727

IUPAC[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CC=C(Cl)Cl)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H15Cl2N3S/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)
InChIKeyUARNTGBELQUOTD-UHFFFAOYSA-N
MW340.28 g/mol
LogP4.70
Rot. Bonds3

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

[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate (PubChem CID 621727) has the molecular formula C15H15Cl2N3S and a molecular weight of 340.28 g/mol. Its IUPAC name is [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate.

Molecular Properties

Compound Name[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate
PubChem CID621727
Molecular FormulaC15H15Cl2N3S
Molecular Weight340.28 g/mol
Exact Mass339.04
IUPAC Name[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CC=C(Cl)Cl)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H15Cl2N3S/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)
InChIKeyUARNTGBELQUOTD-UHFFFAOYSA-N
XLogP4.70
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 54.70
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'}

Analyze [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate?
The IUPAC name of [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate (CID 621727) is [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate.
What is the SMILES notation for [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate?
The canonical SMILES for [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate is [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?
The InChIKey is UARNTGBELQUOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S/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).
What are the key properties of [3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate?
[3-(3,3-dichloroprop-2-enyl)-2,8-dimethylquinolin-4-yl] carbamimidothioate has a molecular weight of 340.28 g/mol, XLogP of 4.70, 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 is sourced from PubChem (CID 621727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).