4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde

C16H15N3O3S — CID 126280370

IUPAC4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde
SMILESCc1nc(Sc2ccc(C=O)cc2[N+](=O)[O-])nc2c1CCCC2
InChIInChI=1S/C16H15N3O3S/c1-10-12-4-2-3-5-13(12)18-16(17-10)23-15-7-6-11(9-20)8-14(15)19(21)22/h6-9H,2-5H2,1H3
InChIKeyNRMWQFFKZGYQHN-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.54
Rot. Bonds4

About 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde

4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde (PubChem CID 126280370) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde
PubChem CID126280370
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde
SMILESCc1nc(Sc2ccc(C=O)cc2[N+](=O)[O-])nc2c1CCCC2
InChIInChI=1S/C16H15N3O3S/c1-10-12-4-2-3-5-13(12)18-16(17-10)23-15-7-6-11(9-20)8-14(15)19(21)22/h6-9H,2-5H2,1H3
InChIKeyNRMWQFFKZGYQHN-UHFFFAOYSA-N
XLogP3.54
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 3910538
4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
CID 9112021
(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
CID 9111101
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde
CID 8714499
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 21381282
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
CID 63801892
4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
CID 9338829
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
CID 126117687

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde (CID 126280370) is 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde is Cc1nc(Sc2ccc(C=O)cc2[N+](=O)[O-])nc2c1CCCC2.
What is the InChIKey of 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde?
The InChIKey is NRMWQFFKZGYQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-12-4-2-3-5-13(12)18-16(17-10)23-15-7-6-11(9-20)8-14(15)19(21)22/h6-9H,2-5H2,1H3.
What are the key properties of 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde?
4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde has a molecular weight of 329.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde is sourced from PubChem (CID 126280370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).