3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide

C10H8F2N4S3 — CID 115383047

IUPAC3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(Sc2nnc(SC)s2)c(F)c1
InChIInChI=1S/C10H8F2N4S3/c1-17-9-15-16-10(19-9)18-7-5(11)2-4(8(13)14)3-6(7)12/h2-3H,1H3,(H3,13,14)
InChIKeyCKFJHNDGGKAZKF-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.97
Rot. Bonds4

About 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide

3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide (PubChem CID 115383047) has the molecular formula C10H8F2N4S3 and a molecular weight of 318.40 g/mol. Its IUPAC name is 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
PubChem CID115383047
Molecular FormulaC10H8F2N4S3
Molecular Weight318.40 g/mol
Exact Mass317.99
IUPAC Name3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(Sc2nnc(SC)s2)c(F)c1
InChIInChI=1S/C10H8F2N4S3/c1-17-9-15-16-10(19-9)18-7-5(11)2-4(8(13)14)3-6(7)12/h2-3H,1H3,(H3,13,14)
InChIKeyCKFJHNDGGKAZKF-UHFFFAOYSA-N
XLogP2.97
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide (CID 115383047) is 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(Sc2nnc(SC)s2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is CKFJHNDGGKAZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4S3/c1-17-9-15-16-10(19-9)18-7-5(11)2-4(8(13)14)3-6(7)12/h2-3H,1H3,(H3,13,14).
What are the key properties of 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide?
3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 318.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 115383047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).