N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C18H19ClN2O2S — CID 11337430

IUPACN-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1ccc2c(c1O)CCN(C(=S)NCCc1cccc(Cl)c1)C2
InChIInChI=1S/C18H19ClN2O2S/c19-14-3-1-2-12(10-14)6-8-20-18(24)21-9-7-15-13(11-21)4-5-16(22)17(15)23/h1-5,10,22-23H,6-9,11H2,(H,20,24)
InChIKeyHYVSXUNPKPNTNR-UHFFFAOYSA-N
MW362.88 g/mol
LogP3.23
Rot. Bonds3

About N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 11337430) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID11337430
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1ccc2c(c1O)CCN(C(=S)NCCc1cccc(Cl)c1)C2
InChIInChI=1S/C18H19ClN2O2S/c19-14-3-1-2-12(10-14)6-8-20-18(24)21-9-7-15-13(11-21)4-5-16(22)17(15)23/h1-5,10,22-23H,6-9,11H2,(H,20,24)
InChIKeyHYVSXUNPKPNTNR-UHFFFAOYSA-N
XLogP3.23
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.23
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'}

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Related Compounds

N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11246492
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 87881789
N-[2-(3-chlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131872
N-[2-(3-chlorophenyl)ethyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942007
4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19289555
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
1-[2-(3-chlorophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108901401
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111358620
N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-3-phenylbenzamide
CID 154832803
N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
CID 55631090
N-[2-(3-chlorophenyl)ethyl]-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102553

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 11337430) is N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Oc1ccc2c(c1O)CCN(C(=S)NCCc1cccc(Cl)c1)C2.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is HYVSXUNPKPNTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-14-3-1-2-12(10-14)6-8-20-18(24)21-9-7-15-13(11-21)4-5-16(22)17(15)23/h1-5,10,22-23H,6-9,11H2,(H,20,24).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 362.88 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 11337430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).