1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C26H29N3S2 — CID 100741141

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCCN1CCc2ccccc2C1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C26H29N3S2/c30-26(27-16-6-17-29-18-15-22-7-4-5-8-23(22)19-29)28-24-13-11-21(12-14-24)20-31-25-9-2-1-3-10-25/h1-5,7-14H,6,15-20H2,(H2,27,28,30)
InChIKeyGEHCDPHVGVFYHX-UHFFFAOYSA-N
MW447.67 g/mol
LogP5.71
Rot. Bonds8

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100741141) has the molecular formula C26H29N3S2 and a molecular weight of 447.67 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100741141
Molecular FormulaC26H29N3S2
Molecular Weight447.67 g/mol
Exact Mass447.18
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCCN1CCc2ccccc2C1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C26H29N3S2/c30-26(27-16-6-17-29-18-15-22-7-4-5-8-23(22)19-29)28-24-13-11-21(12-14-24)20-31-25-9-2-1-3-10-25/h1-5,7-14H,6,15-20H2,(H2,27,28,30)
InChIKeyGEHCDPHVGVFYHX-UHFFFAOYSA-N
XLogP5.71
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
CID 100741079
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
CID 94087666
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100741448
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
CID 94087664
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100741141) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is S=C(NCCCN1CCc2ccccc2C1)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is GEHCDPHVGVFYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3S2/c30-26(27-16-6-17-29-18-15-22-7-4-5-8-23(22)19-29)28-24-13-11-21(12-14-24)20-31-25-9-2-1-3-10-25/h1-5,7-14H,6,15-20H2,(H2,27,28,30).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 447.67 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100741141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).