N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C19H14FN5OS4 — CID 46593628

IUPACN-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CSc2nn(-c3ccccc3)c(=S)s2)s1
InChIInChI=1S/C19H14FN5OS4/c20-13-8-6-12(7-9-13)10-21-16(26)17-23-22-15(29-17)11-28-18-24-25(19(27)30-18)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,26)
InChIKeyAFAQSWOGOVDTFY-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.88
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46593628) has the molecular formula C19H14FN5OS4 and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46593628
Molecular FormulaC19H14FN5OS4
Molecular Weight475.62 g/mol
Exact Mass475.01
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CSc2nn(-c3ccccc3)c(=S)s2)s1
InChIInChI=1S/C19H14FN5OS4/c20-13-8-6-12(7-9-13)10-21-16(26)17-23-22-15(29-17)11-28-18-24-25(19(27)30-18)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,26)
InChIKeyAFAQSWOGOVDTFY-UHFFFAOYSA-N
XLogP4.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294554
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593876
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
5-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861536
5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346979
N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33274944
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33269877

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46593628) is N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(CSc2nn(-c3ccccc3)c(=S)s2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AFAQSWOGOVDTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5OS4/c20-13-8-6-12(7-9-13)10-21-16(26)17-23-22-15(29-17)11-28-18-24-25(19(27)30-18)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46593628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).