1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea

C37H44N8S — CID 100786398

IUPAC1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C37H44N8S/c46-36(38-29-37(18-10-11-19-37)30-12-4-1-5-13-30)41-35-39-33(44-24-20-42(21-25-44)31-14-6-2-7-15-31)28-34(40-35)45-26-22-43(23-27-45)32-16-8-3-9-17-32/h1-9,12-17,28H,10-11,18-27,29H2,(H2,38,39,40,41,46)
InChIKeyQSYTZBFMIKLERB-UHFFFAOYSA-N
MW632.88 g/mol
LogP5.93
Rot. Bonds8

About 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786398) has the molecular formula C37H44N8S and a molecular weight of 632.88 g/mol. Its IUPAC name is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID100786398
Molecular FormulaC37H44N8S
Molecular Weight632.88 g/mol
Exact Mass632.34
IUPAC Name1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C37H44N8S/c46-36(38-29-37(18-10-11-19-37)30-12-4-1-5-13-30)41-35-39-33(44-24-20-42(21-25-44)31-14-6-2-7-15-31)28-34(40-35)45-26-22-43(23-27-45)32-16-8-3-9-17-32/h1-9,12-17,28H,10-11,18-27,29H2,(H2,38,39,40,41,46)
InChIKeyQSYTZBFMIKLERB-UHFFFAOYSA-N
XLogP5.93
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)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

Related Compounds

1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788924
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100786620
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787219
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100787646
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100787128
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786271
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786398) is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is QSYTZBFMIKLERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8S/c46-36(38-29-37(18-10-11-19-37)30-12-4-1-5-13-30)41-35-39-33(44-24-20-42(21-25-44)31-14-6-2-7-15-31)28-34(40-35)45-26-22-43(23-27-45)32-16-8-3-9-17-32/h1-9,12-17,28H,10-11,18-27,29H2,(H2,38,39,40,41,46).
What are the key properties of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 632.88 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).