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

C16H13ClFN3S2 — CID 41457859

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(SCc3ccccc3Cl)s2)cc1
InChIInChI=1S/C16H13ClFN3S2/c17-14-4-2-1-3-12(14)10-22-16-21-20-15(23-16)19-9-11-5-7-13(18)8-6-11/h1-8H,9-10H2,(H,19,20)
InChIKeyWSFUEBYVZJMRSX-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.24
Rot. Bonds6

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

5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 41457859) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID41457859
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(SCc3ccccc3Cl)s2)cc1
InChIInChI=1S/C16H13ClFN3S2/c17-14-4-2-1-3-12(14)10-22-16-21-20-15(23-16)19-9-11-5-7-13(18)8-6-11/h1-8H,9-10H2,(H,19,20)
InChIKeyWSFUEBYVZJMRSX-UHFFFAOYSA-N
XLogP5.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 3550353
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826573
N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4011743
5-[(2-chlorophenyl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 17435424
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 46626511
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 27068790
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 34547898
2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 19205052
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 41457859) is 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(CNc2nnc(SCc3ccccc3Cl)s2)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WSFUEBYVZJMRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c17-14-4-2-1-3-12(14)10-22-16-21-20-15(23-16)19-9-11-5-7-13(18)8-6-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 365.89 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 41457859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).