1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C22H21N3O2S — CID 19257162

IUPAC1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCc1cc(C)cc(-n2c(-c3cccc([N+](=O)[O-])c3)nc(=S)c3c2CCCC3)c1
InChIInChI=1S/C22H21N3O2S/c1-14-10-15(2)12-18(11-14)24-20-9-4-3-8-19(20)22(28)23-21(24)16-6-5-7-17(13-16)25(26)27/h5-7,10-13H,3-4,8-9H2,1-2H3
InChIKeyAOHUPKZKIVLINH-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.67
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 19257162) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID19257162
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCc1cc(C)cc(-n2c(-c3cccc([N+](=O)[O-])c3)nc(=S)c3c2CCCC3)c1
InChIInChI=1S/C22H21N3O2S/c1-14-10-15(2)12-18(11-14)24-20-9-4-3-8-19(20)22(28)23-21(24)16-6-5-7-17(13-16)25(26)27/h5-7,10-13H,3-4,8-9H2,1-2H3
InChIKeyAOHUPKZKIVLINH-UHFFFAOYSA-N
XLogP5.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 19257162) is 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is Cc1cc(C)cc(-n2c(-c3cccc([N+](=O)[O-])c3)nc(=S)c3c2CCCC3)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is AOHUPKZKIVLINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14-10-15(2)12-18(11-14)24-20-9-4-3-8-19(20)22(28)23-21(24)16-6-5-7-17(13-16)25(26)27/h5-7,10-13H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 391.50 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 19257162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).