2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione

C21H23N5S — CID 135559165

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione
SMILESS=c1nc2ccccc2c2n1CC(CN1CCN(c3ccccc3)CC1)N2
InChIInChI=1S/C21H23N5S/c27-21-23-19-9-5-4-8-18(19)20-22-16(15-26(20)21)14-24-10-12-25(13-11-24)17-6-2-1-3-7-17/h1-9,16,22H,10-15H2
InChIKeyNBINUOJTEHCZDN-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.38
Rot. Bonds3

About 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione

2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione (PubChem CID 135559165) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione
PubChem CID135559165
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione
SMILESS=c1nc2ccccc2c2n1CC(CN1CCN(c3ccccc3)CC1)N2
InChIInChI=1S/C21H23N5S/c27-21-23-19-9-5-4-8-18(19)20-22-16(15-26(20)21)14-24-10-12-25(13-11-24)17-6-2-1-3-7-17/h1-9,16,22H,10-15H2
InChIKeyNBINUOJTEHCZDN-UHFFFAOYSA-N
XLogP3.38
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione (CID 135559165) is 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione is S=c1nc2ccccc2c2n1CC(CN1CCN(c3ccccc3)CC1)N2.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione?
The InChIKey is NBINUOJTEHCZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c27-21-23-19-9-5-4-8-18(19)20-22-16(15-26(20)21)14-24-10-12-25(13-11-24)17-6-2-1-3-7-17/h1-9,16,22H,10-15H2.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione?
2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione has a molecular weight of 377.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazoline-5-thione is sourced from PubChem (CID 135559165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).