1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione

C19H22N4S — CID 2361941

IUPAC1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione
SMILESCN1CCN(Cn2c(=S)n(-c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C19H22N4S/c1-20-11-13-21(14-12-20)15-22-17-9-5-6-10-18(17)23(19(22)24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyHVRWCYOQSCROMQ-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.37
Rot. Bonds3

About 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione

1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione (PubChem CID 2361941) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione
PubChem CID2361941
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione
SMILESCN1CCN(Cn2c(=S)n(-c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C19H22N4S/c1-20-11-13-21(14-12-20)15-22-17-9-5-6-10-18(17)23(19(22)24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyHVRWCYOQSCROMQ-UHFFFAOYSA-N
XLogP3.37
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione (CID 2361941) is 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione is CN1CCN(Cn2c(=S)n(-c3ccccc3)c3ccccc32)CC1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione?
The InChIKey is HVRWCYOQSCROMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-20-11-13-21(14-12-20)15-22-17-9-5-6-10-18(17)23(19(22)24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione?
1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione has a molecular weight of 338.48 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione is sourced from PubChem (CID 2361941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).