1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

C22H20N4S — CID 2382016

IUPAC1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)n(Cc2nc3ccccc3[nH]2)c2c1CCCC2
InChIInChI=1S/C22H20N4S/c27-22-16-10-4-7-13-19(16)26(21(25-22)15-8-2-1-3-9-15)14-20-23-17-11-5-6-12-18(17)24-20/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2,(H,23,24)
InChIKeyTZQFTNHWNYCSOJ-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.08
Rot. Bonds3

About 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 2382016) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID2382016
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)n(Cc2nc3ccccc3[nH]2)c2c1CCCC2
InChIInChI=1S/C22H20N4S/c27-22-16-10-4-7-13-19(16)26(21(25-22)15-8-2-1-3-9-15)14-20-23-17-11-5-6-12-18(17)24-20/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2,(H,23,24)
InChIKeyTZQFTNHWNYCSOJ-UHFFFAOYSA-N
XLogP5.08
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
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-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (CID 2382016) is 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is S=c1nc(-c2ccccc2)n(Cc2nc3ccccc3[nH]2)c2c1CCCC2.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is TZQFTNHWNYCSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c27-22-16-10-4-7-13-19(16)26(21(25-22)15-8-2-1-3-9-15)14-20-23-17-11-5-6-12-18(17)24-20/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2,(H,23,24).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 372.50 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 2382016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).