1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea

C28H28ClN5S — CID 89411044

IUPAC1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea
SMILESCN1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1
InChIInChI=1S/C28H28ClN5S/c1-33-14-16-34(17-15-33)19-20-6-8-22(9-7-20)31-28(35)32-23-10-11-26(29)25(18-23)27-24-5-3-2-4-21(24)12-13-30-27/h2-13,18H,14-17,19H2,1H3,(H2,31,32,35)
InChIKeyYCXTVTDSLOAYHW-UHFFFAOYSA-N
MW502.09 g/mol
LogP6.11
Rot. Bonds5

About 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea

1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea (PubChem CID 89411044) has the molecular formula C28H28ClN5S and a molecular weight of 502.09 g/mol. Its IUPAC name is 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea
PubChem CID89411044
Molecular FormulaC28H28ClN5S
Molecular Weight502.09 g/mol
Exact Mass501.18
IUPAC Name1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea
SMILESCN1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1
InChIInChI=1S/C28H28ClN5S/c1-33-14-16-34(17-15-33)19-20-6-8-22(9-7-20)31-28(35)32-23-10-11-26(29)25(18-23)27-24-5-3-2-4-21(24)12-13-30-27/h2-13,18H,14-17,19H2,1H3,(H2,31,32,35)
InChIKeyYCXTVTDSLOAYHW-UHFFFAOYSA-N
XLogP6.11
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.09
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea?
The IUPAC name of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea (CID 89411044) is 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea?
The canonical SMILES for 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea is CN1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1.
What is the InChIKey of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea?
The InChIKey is YCXTVTDSLOAYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5S/c1-33-14-16-34(17-15-33)19-20-6-8-22(9-7-20)31-28(35)32-23-10-11-26(29)25(18-23)27-24-5-3-2-4-21(24)12-13-30-27/h2-13,18H,14-17,19H2,1H3,(H2,31,32,35).
What are the key properties of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea?
1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea has a molecular weight of 502.09 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea is sourced from PubChem (CID 89411044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).