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

C10H9ClFN3S2 — CID 17448392

IUPAC5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(SCc2ccc(F)cc2Cl)s1
InChIInChI=1S/C10H9ClFN3S2/c1-13-9-14-15-10(17-9)16-5-6-2-3-7(12)4-8(6)11/h2-4H,5H2,1H3,(H,13,14)
InChIKeyIVJUQMJZLQBDTN-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.66
Rot. Bonds4

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

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 17448392) has the molecular formula C10H9ClFN3S2 and a molecular weight of 289.79 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID17448392
Molecular FormulaC10H9ClFN3S2
Molecular Weight289.79 g/mol
Exact Mass288.99
IUPAC Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(SCc2ccc(F)cc2Cl)s1
InChIInChI=1S/C10H9ClFN3S2/c1-13-9-14-15-10(17-9)16-5-6-2-3-7(12)4-8(6)11/h2-4H,5H2,1H3,(H,13,14)
InChIKeyIVJUQMJZLQBDTN-UHFFFAOYSA-N
XLogP3.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 17448392) is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(SCc2ccc(F)cc2Cl)s1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is IVJUQMJZLQBDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S2/c1-13-9-14-15-10(17-9)16-5-6-2-3-7(12)4-8(6)11/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 289.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17448392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).