5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

C16H14FN3S2 — CID 2589084

IUPAC5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3ccccc3F)s2)cc1
InChIInChI=1S/C16H14FN3S2/c1-11-6-8-13(9-7-11)18-15-19-20-16(22-15)21-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyAIIIFJLNHLVAGT-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.02
Rot. Bonds5

About 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2589084) has the molecular formula C16H14FN3S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID2589084
Molecular FormulaC16H14FN3S2
Molecular Weight331.44 g/mol
Exact Mass331.06
IUPAC Name5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3ccccc3F)s2)cc1
InChIInChI=1S/C16H14FN3S2/c1-11-6-8-13(9-7-11)18-15-19-20-16(22-15)21-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyAIIIFJLNHLVAGT-UHFFFAOYSA-N
XLogP5.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 40744632
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 3316833
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
N-(4-methylphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8873883
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
3-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 16757342
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 2589084) is 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3ccccc3F)s2)cc1.
What is the InChIKey of 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AIIIFJLNHLVAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S2/c1-11-6-8-13(9-7-11)18-15-19-20-16(22-15)21-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 331.44 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2589084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).