[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea

C16H23N3S — CID 5277322

IUPAC[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(N2CCCC3CCCCC32)cc1
InChIInChI=1S/C16H23N3S/c17-16(20)18-13-7-9-14(10-8-13)19-11-3-5-12-4-1-2-6-15(12)19/h7-10,12,15H,1-6,11H2,(H3,17,18,20)
InChIKeyWXKPCCNYVYGSNK-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.50
Rot. Bonds2

About [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea

[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea (PubChem CID 5277322) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea
PubChem CID5277322
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(N2CCCC3CCCCC32)cc1
InChIInChI=1S/C16H23N3S/c17-16(20)18-13-7-9-14(10-8-13)19-11-3-5-12-4-1-2-6-15(12)19/h7-10,12,15H,1-6,11H2,(H3,17,18,20)
InChIKeyWXKPCCNYVYGSNK-UHFFFAOYSA-N
XLogP3.50
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea?
The IUPAC name of [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea (CID 5277322) is [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea.
What is the SMILES notation for [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea?
The canonical SMILES for [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea is NC(=S)Nc1ccc(N2CCCC3CCCCC32)cc1.
What is the InChIKey of [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea?
The InChIKey is WXKPCCNYVYGSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-16(20)18-13-7-9-14(10-8-13)19-11-3-5-12-4-1-2-6-15(12)19/h7-10,12,15H,1-6,11H2,(H3,17,18,20).
What are the key properties of [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea?
[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea has a molecular weight of 289.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]thiourea is sourced from PubChem (CID 5277322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).