4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

C16H10FN3S3 — CID 3995815

IUPAC4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nn(-c3ccc(F)cc3)c(=S)s2)cc1
InChIInChI=1S/C16H10FN3S3/c17-13-5-7-14(8-6-13)20-16(21)23-15(19-20)22-10-12-3-1-11(9-18)2-4-12/h1-8H,10H2
InChIKeyOROLMDCMXNFRHF-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.97
Rot. Bonds4

About 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 3995815) has the molecular formula C16H10FN3S3 and a molecular weight of 359.48 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID3995815
Molecular FormulaC16H10FN3S3
Molecular Weight359.48 g/mol
Exact Mass359.00
IUPAC Name4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nn(-c3ccc(F)cc3)c(=S)s2)cc1
InChIInChI=1S/C16H10FN3S3/c17-13-5-7-14(8-6-13)20-16(21)23-15(19-20)22-10-12-3-1-11(9-18)2-4-12/h1-8H,10H2
InChIKeyOROLMDCMXNFRHF-UHFFFAOYSA-N
XLogP4.97
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 3995815) is 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nn(-c3ccc(F)cc3)c(=S)s2)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is OROLMDCMXNFRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3S3/c17-13-5-7-14(8-6-13)20-16(21)23-15(19-20)22-10-12-3-1-11(9-18)2-4-12/h1-8H,10H2.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 359.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3995815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).