1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea

C26H40N6S — CID 46247970

IUPAC1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCCN4CCC(C)CC4)ccc3n2)CC1
InChIInChI=1S/C26H40N6S/c1-4-30-14-16-32(17-15-30)25-18-21(3)23-19-22(6-7-24(23)29-25)28-26(33)27-10-5-11-31-12-8-20(2)9-13-31/h6-7,18-20H,4-5,8-17H2,1-3H3,(H2,27,28,33)
InChIKeyJTPPAYCBSRPEQV-UHFFFAOYSA-N
MW468.72 g/mol
LogP4.09
Rot. Bonds7

About 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 46247970) has the molecular formula C26H40N6S and a molecular weight of 468.72 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
PubChem CID46247970
Molecular FormulaC26H40N6S
Molecular Weight468.72 g/mol
Exact Mass468.30
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCCN4CCC(C)CC4)ccc3n2)CC1
InChIInChI=1S/C26H40N6S/c1-4-30-14-16-32(17-15-30)25-18-21(3)23-19-22(6-7-24(23)29-25)28-26(33)27-10-5-11-31-12-8-20(2)9-13-31/h6-7,18-20H,4-5,8-17H2,1-3H3,(H2,27,28,33)
InChIKeyJTPPAYCBSRPEQV-UHFFFAOYSA-N
XLogP4.09
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.72
LogP ≤ 54.09
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-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]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-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (CID 46247970) is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is CCN1CCN(c2cc(C)c3cc(NC(=S)NCCCN4CCC(C)CC4)ccc3n2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is JTPPAYCBSRPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6S/c1-4-30-14-16-32(17-15-30)25-18-21(3)23-19-22(6-7-24(23)29-25)28-26(33)27-10-5-11-31-12-8-20(2)9-13-31/h6-7,18-20H,4-5,8-17H2,1-3H3,(H2,27,28,33).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 468.72 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 46247970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).