4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

C19H17N3O3S — CID 3999302

IUPAC4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O3S/c1-25-16-9-7-12(10-15(16)22(23)24)17-14-8-6-11-4-2-3-5-13(11)18(14)21-19(26)20-17/h2-5,7,9-10,17H,6,8H2,1H3,(H2,20,21,26)
InChIKeyWTEUDANKUCCCMX-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.48
Rot. Bonds3

About 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 3999302) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID3999302
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O3S/c1-25-16-9-7-12(10-15(16)22(23)24)17-14-8-6-11-4-2-3-5-13(11)18(14)21-19(26)20-17/h2-5,7,9-10,17H,6,8H2,1H3,(H2,20,21,26)
InChIKeyWTEUDANKUCCCMX-UHFFFAOYSA-N
XLogP3.48
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4R)-4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1242778
(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1308221
4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 17324314
(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 706520
(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 2721820
(4S)-9-methoxy-4-(4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1130076
(4S)-4-[4-(dimethylamino)phenyl]-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 7045770
(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351885
(4R)-4-(3-fluorophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 6936422
(4R)-4-(3-iodophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351095
4-(3,4-dichlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 46834133
4-(2,2-dibromocyclopropyl)-1-methoxy-2-nitrobenzene
CID 169224101

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 3999302) is 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is COc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is WTEUDANKUCCCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-25-16-9-7-12(10-15(16)22(23)24)17-14-8-6-11-4-2-3-5-13(11)18(14)21-19(26)20-17/h2-5,7,9-10,17H,6,8H2,1H3,(H2,20,21,26).
What are the key properties of 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 367.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 3999302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).