2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione

C26H22N4O2S — CID 2140170

IUPAC2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESO=[N+]([O-])c1ccc(-c2nc(=S)c3c(n2-c2ccc(Cc4ccncc4)cc2)CCCC3)cc1
InChIInChI=1S/C26H22N4O2S/c31-30(32)22-11-7-20(8-12-22)25-28-26(33)23-3-1-2-4-24(23)29(25)21-9-5-18(6-10-21)17-19-13-15-27-16-14-19/h5-16H,1-4,17H2
InChIKeyAHYCCIIDUOKKNC-UHFFFAOYSA-N
MW454.56 g/mol
LogP6.04
Rot. Bonds5

About 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione

2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 2140170) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID2140170
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESO=[N+]([O-])c1ccc(-c2nc(=S)c3c(n2-c2ccc(Cc4ccncc4)cc2)CCCC3)cc1
InChIInChI=1S/C26H22N4O2S/c31-30(32)22-11-7-20(8-12-22)25-28-26(33)23-3-1-2-4-24(23)29(25)21-9-5-18(6-10-21)17-19-13-15-27-16-14-19/h5-16H,1-4,17H2
InChIKeyAHYCCIIDUOKKNC-UHFFFAOYSA-N
XLogP6.04
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 19257162
1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140164
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 18880303
4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614309
4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726706
1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140179
2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 19257155
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
4-nitropyridine;hydrate
CID 132647818
2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614333
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione (CID 2140170) is 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione is O=[N+]([O-])c1ccc(-c2nc(=S)c3c(n2-c2ccc(Cc4ccncc4)cc2)CCCC3)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is AHYCCIIDUOKKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c31-30(32)22-11-7-20(8-12-22)25-28-26(33)23-3-1-2-4-24(23)29(25)21-9-5-18(6-10-21)17-19-13-15-27-16-14-19/h5-16H,1-4,17H2.
What are the key properties of 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione?
2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 454.56 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 2140170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).