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

C16H13ClFN3S2 — CID 110826482

IUPACN-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CSc2nnc(NCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C16H13ClFN3S2/c17-13-5-1-11(2-6-13)9-19-15-20-21-16(23-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20)
InChIKeyGPEOBMMBGWELMZ-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.24
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 110826482) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID110826482
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC NameN-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CSc2nnc(NCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C16H13ClFN3S2/c17-13-5-1-11(2-6-13)9-19-15-20-21-16(23-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20)
InChIKeyGPEOBMMBGWELMZ-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

5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 27068790
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 3550353
5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 37175114
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
CID 110826943
N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4011743
N-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 41449664
N-[(4-fluorophenyl)methyl]-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55996760
methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 34547898
N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24666079
1-(5-ethylthiophen-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24519663

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 110826482) is N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(CSc2nnc(NCc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is GPEOBMMBGWELMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c17-13-5-1-11(2-6-13)9-19-15-20-21-16(23-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-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 N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 110826482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).