1-(2-phenylethyl)-3-quinolin-3-ylthiourea

C18H17N3S — CID 2235236

IUPAC1-(2-phenylethyl)-3-quinolin-3-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1cnc2ccccc2c1
InChIInChI=1S/C18H17N3S/c22-18(19-11-10-14-6-2-1-3-7-14)21-16-12-15-8-4-5-9-17(15)20-13-16/h1-9,12-13H,10-11H2,(H2,19,21,22)
InChIKeyZJDJAMIHPGQGAJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.76
Rot. Bonds4

About 1-(2-phenylethyl)-3-quinolin-3-ylthiourea

1-(2-phenylethyl)-3-quinolin-3-ylthiourea (PubChem CID 2235236) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-quinolin-3-ylthiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-quinolin-3-ylthiourea
PubChem CID2235236
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name1-(2-phenylethyl)-3-quinolin-3-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1cnc2ccccc2c1
InChIInChI=1S/C18H17N3S/c22-18(19-11-10-14-6-2-1-3-7-14)21-16-12-15-8-4-5-9-17(15)20-13-16/h1-9,12-13H,10-11H2,(H2,19,21,22)
InChIKeyZJDJAMIHPGQGAJ-UHFFFAOYSA-N
XLogP3.76
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(2-phenylethyl)-3-quinolin-3-ylthiourea?
The IUPAC name of 1-(2-phenylethyl)-3-quinolin-3-ylthiourea (CID 2235236) is 1-(2-phenylethyl)-3-quinolin-3-ylthiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-quinolin-3-ylthiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-quinolin-3-ylthiourea is S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1.
What is the InChIKey of 1-(2-phenylethyl)-3-quinolin-3-ylthiourea?
The InChIKey is ZJDJAMIHPGQGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c22-18(19-11-10-14-6-2-1-3-7-14)21-16-12-15-8-4-5-9-17(15)20-13-16/h1-9,12-13H,10-11H2,(H2,19,21,22).
What are the key properties of 1-(2-phenylethyl)-3-quinolin-3-ylthiourea?
1-(2-phenylethyl)-3-quinolin-3-ylthiourea has a molecular weight of 307.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-quinolin-3-ylthiourea is sourced from PubChem (CID 2235236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).