2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole

C16H12N4O4S2 — CID 86301235

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C16H12N4O4S2/c1-10-2-4-12(5-3-10)15-17-18-16(26-15)25-9-11-6-13(19(21)22)8-14(7-11)20(23)24/h2-8H,9H2,1H3
InChIKeyQLDMGYDRSSVLEF-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.62
Rot. Bonds6

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole (PubChem CID 86301235) has the molecular formula C16H12N4O4S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole
PubChem CID86301235
Molecular FormulaC16H12N4O4S2
Molecular Weight388.43 g/mol
Exact Mass388.03
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C16H12N4O4S2/c1-10-2-4-12(5-3-10)15-17-18-16(26-15)25-9-11-6-13(19(21)22)8-14(7-11)20(23)24/h2-8H,9H2,1H3
InChIKeyQLDMGYDRSSVLEF-UHFFFAOYSA-N
XLogP4.62
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole (CID 86301235) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole is Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole?
The InChIKey is QLDMGYDRSSVLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S2/c1-10-2-4-12(5-3-10)15-17-18-16(26-15)25-9-11-6-13(19(21)22)8-14(7-11)20(23)24/h2-8H,9H2,1H3.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole has a molecular weight of 388.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 86301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).