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

C20H25N3O2S — CID 2140179

IUPAC1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCCCCCCn1c(-c2cccc([N+](=O)[O-])c2)nc(=S)c2c1CCCC2
InChIInChI=1S/C20H25N3O2S/c1-2-3-4-7-13-22-18-12-6-5-11-17(18)20(26)21-19(22)15-9-8-10-16(14-15)23(24)25/h8-10,14H,2-7,11-13H2,1H3
InChIKeyIFCBHRFLKPRKMI-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.65
Rot. Bonds7

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

1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 2140179) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID2140179
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCCCCCCn1c(-c2cccc([N+](=O)[O-])c2)nc(=S)c2c1CCCC2
InChIInChI=1S/C20H25N3O2S/c1-2-3-4-7-13-22-18-12-6-5-11-17(18)20(26)21-19(22)15-9-8-10-16(14-15)23(24)25/h8-10,14H,2-7,11-13H2,1H3
InChIKeyIFCBHRFLKPRKMI-UHFFFAOYSA-N
XLogP5.65
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140164
1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 19257162
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
2-phenyl-1-(3-phenylpropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 992621
3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide
CID 143059864
2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 1251822
2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2974227
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid
CID 19257159
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 2140179) is 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is CCCCCCn1c(-c2cccc([N+](=O)[O-])c2)nc(=S)c2c1CCCC2.
What is the InChIKey of 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is IFCBHRFLKPRKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-3-4-7-13-22-18-12-6-5-11-17(18)20(26)21-19(22)15-9-8-10-16(14-15)23(24)25/h8-10,14H,2-7,11-13H2,1H3.
What are the key properties of 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 371.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 2140179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).