N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C18H18Cl2N2O2S — CID 11246492

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C18H18Cl2N2O2S/c19-14-2-1-11(7-15(14)20)3-5-21-18(25)22-6-4-12-8-16(23)17(24)9-13(12)10-22/h1-2,7-9,23-24H,3-6,10H2,(H,21,25)
InChIKeyVVSCJGLEMLVPNY-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.88
Rot. Bonds3

About N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 11246492) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID11246492
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C18H18Cl2N2O2S/c19-14-2-1-11(7-15(14)20)3-5-21-18(25)22-6-4-12-8-16(23)17(24)9-13(12)10-22/h1-2,7-9,23-24H,3-6,10H2,(H,21,25)
InChIKeyVVSCJGLEMLVPNY-UHFFFAOYSA-N
XLogP3.88
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 58602674
7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11451579
N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 12002499
7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11474688
N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11337430
6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane
CID 161483719
6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51029696
N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 58602676
4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19574564
N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 87881789
6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 130474626

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 11246492) is N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is VVSCJGLEMLVPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c19-14-2-1-11(7-15(14)20)3-5-21-18(25)22-6-4-12-8-16(23)17(24)9-13(12)10-22/h1-2,7-9,23-24H,3-6,10H2,(H,21,25).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 397.33 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 11246492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).