N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C18H20N2S2 — CID 9052961

IUPACN-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCCSc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H20N2S2/c21-18(19-11-13-22-17-8-2-1-3-9-17)20-12-10-15-6-4-5-7-16(15)14-20/h1-9H,10-14H2,(H,19,21)
InChIKeyKZCYAOXWOCHBFV-UHFFFAOYSA-N
MW328.51 g/mol
LogP3.71
Rot. Bonds4

About N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 9052961) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID9052961
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC NameN-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCCSc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H20N2S2/c21-18(19-11-13-22-17-8-2-1-3-9-17)20-12-10-15-6-4-5-7-16(15)14-20/h1-9H,10-14H2,(H,19,21)
InChIKeyKZCYAOXWOCHBFV-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
CID 901226
N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 87881789
N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
CID 115616217
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3772062
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N-(2-phenylsulfanylethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9482902
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 9052961) is N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(NCCSc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is KZCYAOXWOCHBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c21-18(19-11-13-22-17-8-2-1-3-9-17)20-12-10-15-6-4-5-7-16(15)14-20/h1-9H,10-14H2,(H,19,21).
What are the key properties of N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 328.51 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 9052961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).