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

C16H13N3O2S3 — CID 7607810

IUPAC3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESCc1ccccc1-n1nc(SCc2ccccc2[N+](=O)[O-])sc1=S
InChIInChI=1S/C16H13N3O2S3/c1-11-6-2-4-8-13(11)18-16(22)24-15(17-18)23-10-12-7-3-5-9-14(12)19(20)21/h2-9H,10H2,1H3
InChIKeyPZGZUPOLVRTIAX-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.17
Rot. Bonds5

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

3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (PubChem CID 7607810) has the molecular formula C16H13N3O2S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
PubChem CID7607810
Molecular FormulaC16H13N3O2S3
Molecular Weight375.50 g/mol
Exact Mass375.02
IUPAC Name3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESCc1ccccc1-n1nc(SCc2ccccc2[N+](=O)[O-])sc1=S
InChIInChI=1S/C16H13N3O2S3/c1-11-6-2-4-8-13(11)18-16(22)24-15(17-18)23-10-12-7-3-5-9-14(12)19(20)21/h2-9H,10H2,1H3
InChIKeyPZGZUPOLVRTIAX-UHFFFAOYSA-N
XLogP5.17
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608087
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7608324
3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 46483943
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608000
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608877
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608064
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430
1-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 26576878

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (CID 7607810) is 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is Cc1ccccc1-n1nc(SCc2ccccc2[N+](=O)[O-])sc1=S.
What is the InChIKey of 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is PZGZUPOLVRTIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S3/c1-11-6-2-4-8-13(11)18-16(22)24-15(17-18)23-10-12-7-3-5-9-14(12)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 375.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 7607810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).