1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione

C24H26N6S — CID 26939154

IUPAC1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione
SMILESS=c1n(CCc2ccccc2)c2ccccc2n1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H26N6S/c31-24-29(14-11-20-7-2-1-3-8-20)21-9-4-5-10-22(21)30(24)19-27-15-17-28(18-16-27)23-25-12-6-13-26-23/h1-10,12-13H,11,14-19H2
InChIKeyKBRYZBCMRDKZET-UHFFFAOYSA-N
MW430.58 g/mol
LogP3.98
Rot. Bonds6

About 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione

1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione (PubChem CID 26939154) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione
PubChem CID26939154
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione
SMILESS=c1n(CCc2ccccc2)c2ccccc2n1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H26N6S/c31-24-29(14-11-20-7-2-1-3-8-20)21-9-4-5-10-22(21)30(24)19-27-15-17-28(18-16-27)23-25-12-6-13-26-23/h1-10,12-13H,11,14-19H2
InChIKeyKBRYZBCMRDKZET-UHFFFAOYSA-N
XLogP3.98
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 2403182
4-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 154829857
N,N-dimethyl-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-amine
CID 166603212
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
4-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 154829699
1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione
CID 2361941
4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2635970
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
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4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
CID 14423695
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
(3R)-1-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95128882
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione?
The IUPAC name of 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione (CID 26939154) is 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione?
The canonical SMILES for 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione is S=c1n(CCc2ccccc2)c2ccccc2n1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione?
The InChIKey is KBRYZBCMRDKZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6S/c31-24-29(14-11-20-7-2-1-3-8-20)21-9-4-5-10-22(21)30(24)19-27-15-17-28(18-16-27)23-25-12-6-13-26-23/h1-10,12-13H,11,14-19H2.
What are the key properties of 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione?
1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione has a molecular weight of 430.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione is sourced from PubChem (CID 26939154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).