3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine

C14H10N4O2S — CID 12706518

IUPAC3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
SMILES[H]/N=c1\sc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O2S/c15-14-17(11-6-8-12(9-7-11)18(19)20)16-13(21-14)10-4-2-1-3-5-10/h1-9,15H/b15-14-
InChIKeyKLUAHWMNXZYIEO-PFONDFGASA-N
MW298.33 g/mol
LogP2.99
Rot. Bonds3

About 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine

3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 12706518) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
PubChem CID12706518
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
SMILES[H]/N=c1\sc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O2S/c15-14-17(11-6-8-12(9-7-11)18(19)20)16-13(21-14)10-4-2-1-3-5-10/h1-9,15H/b15-14-
InChIKeyKLUAHWMNXZYIEO-PFONDFGASA-N
XLogP2.99
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 12706527
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine
CID 139218619
4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
CID 102139340
arsane;nitrobenzene
CID 174282180
5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
CID 71654486
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 155927443
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole
CID 127256525
1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
CID 154719238

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine (CID 12706518) is 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine is [H]/N=c1\sc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is KLUAHWMNXZYIEO-PFONDFGASA-N. The full InChI is InChI=1S/C14H10N4O2S/c15-14-17(11-6-8-12(9-7-11)18(19)20)16-13(21-14)10-4-2-1-3-5-10/h1-9,15H/b15-14-.
What are the key properties of 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine?
3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 298.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 12706518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).