1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea

C18H19Cl2N3S — CID 10177789

IUPAC1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C18H19Cl2N3S/c1-21-18(24)22-13-5-3-4-11(6-13)15-9-23(2)10-16-14(15)7-12(19)8-17(16)20/h3-8,15H,9-10H2,1-2H3,(H2,21,22,24)
InChIKeyKSYWPYGDMGUBBP-UHFFFAOYSA-N
MW380.34 g/mol
LogP4.49
Rot. Bonds2

About 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea

1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea (PubChem CID 10177789) has the molecular formula C18H19Cl2N3S and a molecular weight of 380.34 g/mol. Its IUPAC name is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea
PubChem CID10177789
Molecular FormulaC18H19Cl2N3S
Molecular Weight380.34 g/mol
Exact Mass379.07
IUPAC Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C18H19Cl2N3S/c1-21-18(24)22-13-5-3-4-11(6-13)15-9-23(2)10-16-14(15)7-12(19)8-17(16)20/h3-8,15H,9-10H2,1-2H3,(H2,21,22,24)
InChIKeyKSYWPYGDMGUBBP-UHFFFAOYSA-N
XLogP4.49
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea 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 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea?
The IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea (CID 10177789) is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea is CNC(=S)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea?
The InChIKey is KSYWPYGDMGUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3S/c1-21-18(24)22-13-5-3-4-11(6-13)15-9-23(2)10-16-14(15)7-12(19)8-17(16)20/h3-8,15H,9-10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea?
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea has a molecular weight of 380.34 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylthiourea is sourced from PubChem (CID 10177789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).