1-benzyl-3-quinolin-8-ylthiourea

C17H15N3S — CID 8655123

IUPAC1-benzyl-3-quinolin-8-ylthiourea
SMILESS=C(NCc1ccccc1)Nc1cccc2cccnc12
InChIInChI=1S/C17H15N3S/c21-17(19-12-13-6-2-1-3-7-13)20-15-10-4-8-14-9-5-11-18-16(14)15/h1-11H,12H2,(H2,19,20,21)
InChIKeyZYIFQOXNUDIDBP-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.72
Rot. Bonds3

About 1-benzyl-3-quinolin-8-ylthiourea

1-benzyl-3-quinolin-8-ylthiourea (PubChem CID 8655123) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-benzyl-3-quinolin-8-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-quinolin-8-ylthiourea
PubChem CID8655123
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name1-benzyl-3-quinolin-8-ylthiourea
SMILESS=C(NCc1ccccc1)Nc1cccc2cccnc12
InChIInChI=1S/C17H15N3S/c21-17(19-12-13-6-2-1-3-7-13)20-15-10-4-8-14-9-5-11-18-16(14)15/h1-11H,12H2,(H2,19,20,21)
InChIKeyZYIFQOXNUDIDBP-UHFFFAOYSA-N
XLogP3.72
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-quinolin-8-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
4-N-benzyl-2-N-quinolin-8-ylpyridine-2,4-dicarboxamide
CID 109085380
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea
CID 23732072
4-phenylmethoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3896580
4-(acetamidomethyl)-N-quinolin-8-ylbenzamide
CID 18196066
1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
N-[(4-methoxyphenyl)methyl]-N'-quinolin-8-yloxamide
CID 108508241
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
(3R)-3-methyl-4-phenyl-N-quinolin-8-ylbutanamide
CID 122231949
2-iodo-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3653441

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-quinolin-8-ylthiourea?
The IUPAC name of 1-benzyl-3-quinolin-8-ylthiourea (CID 8655123) is 1-benzyl-3-quinolin-8-ylthiourea.
What is the SMILES notation for 1-benzyl-3-quinolin-8-ylthiourea?
The canonical SMILES for 1-benzyl-3-quinolin-8-ylthiourea is S=C(NCc1ccccc1)Nc1cccc2cccnc12.
What is the InChIKey of 1-benzyl-3-quinolin-8-ylthiourea?
The InChIKey is ZYIFQOXNUDIDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c21-17(19-12-13-6-2-1-3-7-13)20-15-10-4-8-14-9-5-11-18-16(14)15/h1-11H,12H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-quinolin-8-ylthiourea?
1-benzyl-3-quinolin-8-ylthiourea has a molecular weight of 293.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-quinolin-8-ylthiourea is sourced from PubChem (CID 8655123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).