4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline

C16H13N3O2S — CID 695232

IUPAC4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C16H13N3O2S/c1-11-14-4-2-3-5-15(14)18-16(17-11)22-10-12-6-8-13(9-7-12)19(20)21/h2-9H,10H2,1H3
InChIKeyFDMJCJMSRLMQFO-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.14
Rot. Bonds4

About 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline

4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline (PubChem CID 695232) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
PubChem CID695232
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C16H13N3O2S/c1-11-14-4-2-3-5-15(14)18-16(17-11)22-10-12-6-8-13(9-7-12)19(20)21/h2-9H,10H2,1H3
InChIKeyFDMJCJMSRLMQFO-UHFFFAOYSA-N
XLogP4.14
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.14
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'}

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Related Compounds

2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 7145378
N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 4307184
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496272
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154781
2-benzylsulfanyl-4,7-dimethylquinazoline
CID 750429
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The IUPAC name of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline (CID 695232) is 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline is Cc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12.
What is the InChIKey of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The InChIKey is FDMJCJMSRLMQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11-14-4-2-3-5-15(14)18-16(17-11)22-10-12-6-8-13(9-7-12)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline has a molecular weight of 311.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 695232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).