1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea

C22H33N5OS — CID 46248020

IUPAC1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCOC(C)C)cc12
InChIInChI=1S/C22H33N5OS/c1-16(2)28-13-5-8-23-22(29)24-18-6-7-20-19(15-18)17(3)14-21(25-20)27-11-9-26(4)10-12-27/h6-7,14-16H,5,8-13H2,1-4H3,(H2,23,24,29)
InChIKeyKHGZLHDLRKCTRG-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.40
Rot. Bonds7

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

1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea (PubChem CID 46248020) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea
PubChem CID46248020
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCOC(C)C)cc12
InChIInChI=1S/C22H33N5OS/c1-16(2)28-13-5-8-23-22(29)24-18-6-7-20-19(15-18)17(3)14-21(25-20)27-11-9-26(4)10-12-27/h6-7,14-16H,5,8-13H2,1-4H3,(H2,23,24,29)
InChIKeyKHGZLHDLRKCTRG-UHFFFAOYSA-N
XLogP3.40
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea 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-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656186
1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656187
1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 46248019
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
1-(2-methoxyethyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
CID 4195707
N-(3-ethoxypropyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427036
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247992
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247991
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247996

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea?
The IUPAC name of 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea (CID 46248020) is 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea.
What is the SMILES notation for 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea?
The canonical SMILES for 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCOC(C)C)cc12.
What is the InChIKey of 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea?
The InChIKey is KHGZLHDLRKCTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-16(2)28-13-5-8-23-22(29)24-18-6-7-20-19(15-18)17(3)14-21(25-20)27-11-9-26(4)10-12-27/h6-7,14-16H,5,8-13H2,1-4H3,(H2,23,24,29).
What are the key properties of 1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea?
1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea has a molecular weight of 415.61 g/mol, XLogP of 3.40, 7 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-(3-propan-2-yloxypropyl)thiourea is sourced from PubChem (CID 46248020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).