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

C16H17N3O3S — CID 2140164

IUPAC1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESO=[N+]([O-])c1cccc(-c2nc(=S)c3c(n2CCO)CCCC3)c1
InChIInChI=1S/C16H17N3O3S/c20-9-8-18-14-7-2-1-6-13(14)16(23)17-15(18)11-4-3-5-12(10-11)19(21)22/h3-5,10,20H,1-2,6-9H2
InChIKeyGZNNBFPLGKDLIB-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.06
Rot. Bonds4

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

1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 2140164) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID2140164
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESO=[N+]([O-])c1cccc(-c2nc(=S)c3c(n2CCO)CCCC3)c1
InChIInChI=1S/C16H17N3O3S/c20-9-8-18-14-7-2-1-6-13(14)16(23)17-15(18)11-4-3-5-12(10-11)19(21)22/h3-5,10,20H,1-2,6-9H2
InChIKeyGZNNBFPLGKDLIB-UHFFFAOYSA-N
XLogP3.06
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140179
1-(3,5-dimethylphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 19257162
2-phenyl-1-(3-phenylpropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 992621
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
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
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
2-(4-nitrophenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140170
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 2140164) is 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is O=[N+]([O-])c1cccc(-c2nc(=S)c3c(n2CCO)CCCC3)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is GZNNBFPLGKDLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-9-8-18-14-7-2-1-6-13(14)16(23)17-15(18)11-4-3-5-12(10-11)19(21)22/h3-5,10,20H,1-2,6-9H2.
What are the key properties of 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 331.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 2140164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).