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

C19H22ClN3O2S2 — CID 15982865

IUPACN-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2
InChIInChI=1S/C19H22ClN3O2S2/c1-27(24,25)22-18-7-4-16-13-23(11-9-15(16)12-18)19(26)21-10-8-14-2-5-17(20)6-3-14/h2-7,12,22H,8-11,13H2,1H3,(H,21,26)
InChIKeyLPUFLYGXRASDSZ-UHFFFAOYSA-N
MW423.99 g/mol
LogP3.19
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 15982865) has the molecular formula C19H22ClN3O2S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID15982865
Molecular FormulaC19H22ClN3O2S2
Molecular Weight423.99 g/mol
Exact Mass423.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2
InChIInChI=1S/C19H22ClN3O2S2/c1-27(24,25)22-18-7-4-16-13-23(11-9-15(16)12-18)19(26)21-10-8-14-2-5-17(20)6-3-14/h2-7,12,22H,8-11,13H2,1H3,(H,21,26)
InChIKeyLPUFLYGXRASDSZ-UHFFFAOYSA-N
XLogP3.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 15982865) is N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is LPUFLYGXRASDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S2/c1-27(24,25)22-18-7-4-16-13-23(11-9-15(16)12-18)19(26)21-10-8-14-2-5-17(20)6-3-14/h2-7,12,22H,8-11,13H2,1H3,(H,21,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 423.99 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 15982865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).