1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea

C23H26N4S — CID 118729686

IUPAC1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N4S/c1-16-7-9-18(10-8-16)25-23(28)26-19-11-13-27(14-12-19)22-15-17(2)24-21-6-4-3-5-20(21)22/h3-10,15,19H,11-14H2,1-2H3,(H2,25,26,28)
InChIKeyNQUTUNDHQKVIDJ-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.81
Rot. Bonds3

About 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea

1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea (PubChem CID 118729686) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
PubChem CID118729686
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N4S/c1-16-7-9-18(10-8-16)25-23(28)26-19-11-13-27(14-12-19)22-15-17(2)24-21-6-4-3-5-20(21)22/h3-10,15,19H,11-14H2,1-2H3,(H2,25,26,28)
InChIKeyNQUTUNDHQKVIDJ-UHFFFAOYSA-N
XLogP4.81
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]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 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea (CID 118729686) is 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea is Cc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
The InChIKey is NQUTUNDHQKVIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-16-7-9-18(10-8-16)25-23(28)26-19-11-13-27(14-12-19)22-15-17(2)24-21-6-4-3-5-20(21)22/h3-10,15,19H,11-14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea has a molecular weight of 390.56 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea is sourced from PubChem (CID 118729686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).