1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea

C30H40N6S — CID 45488767

IUPAC1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
SMILESCc1cccc(CN2CCC(CNC(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1
InChIInChI=1S/C30H40N6S/c1-22-5-4-6-25(17-22)21-35-11-9-24(10-12-35)20-31-30(37)32-26-7-8-28-27(19-26)23(2)18-29(33-28)36-15-13-34(3)14-16-36/h4-8,17-19,24H,9-16,20-21H2,1-3H3,(H2,31,32,37)
InChIKeyYLHANRBXSJDDKY-UHFFFAOYSA-N
MW516.76 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea

1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea (PubChem CID 45488767) has the molecular formula C30H40N6S and a molecular weight of 516.76 g/mol. Its IUPAC name is 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
PubChem CID45488767
Molecular FormulaC30H40N6S
Molecular Weight516.76 g/mol
Exact Mass516.30
IUPAC Name1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
SMILESCc1cccc(CN2CCC(CNC(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1
InChIInChI=1S/C30H40N6S/c1-22-5-4-6-25(17-22)21-35-11-9-24(10-12-35)20-31-30(37)32-26-7-8-28-27(19-26)23(2)18-29(33-28)36-15-13-34(3)14-16-36/h4-8,17-19,24H,9-16,20-21H2,1-3H3,(H2,31,32,37)
InChIKeyYLHANRBXSJDDKY-UHFFFAOYSA-N
XLogP4.80
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.76
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]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-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?
The IUPAC name of 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea (CID 45488767) is 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?
The canonical SMILES for 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea is Cc1cccc(CN2CCC(CNC(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1.
What is the InChIKey of 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?
The InChIKey is YLHANRBXSJDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6S/c1-22-5-4-6-25(17-22)21-35-11-9-24(10-12-35)20-31-30(37)32-26-7-8-28-27(19-26)23(2)18-29(33-28)36-15-13-34(3)14-16-36/h4-8,17-19,24H,9-16,20-21H2,1-3H3,(H2,31,32,37).
What are the key properties of 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?
1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea has a molecular weight of 516.76 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea is sourced from PubChem (CID 45488767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).