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

C9H7ClFN3S2 — CID 972610

IUPAC5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2ccc(F)cc2Cl)s1
InChIInChI=1S/C9H7ClFN3S2/c10-7-3-6(11)2-1-5(7)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
InChIKeyAGMBGKVLYVFQQO-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.21
Rot. Bonds3

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

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 972610) has the molecular formula C9H7ClFN3S2 and a molecular weight of 275.76 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID972610
Molecular FormulaC9H7ClFN3S2
Molecular Weight275.76 g/mol
Exact Mass274.98
IUPAC Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2ccc(F)cc2Cl)s1
InChIInChI=1S/C9H7ClFN3S2/c10-7-3-6(11)2-1-5(7)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
InChIKeyAGMBGKVLYVFQQO-UHFFFAOYSA-N
XLogP3.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-Fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 723666
5-(((4-Chlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
CID 351887
5-[(2-Chlorobenzyl)thio]-1,3,4-thiadiazol-2-amine
CID 673926
5-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 728593
5-(2-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
CID 735097
5-{[(2,4-Dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 673461
5-{[(2-Chlorobenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-amine
CID 1868435
5-{[1-(2-Chlorophenyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 587037
5-[(3-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 975325
5-{[(2,6-Dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 729702
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2805618
5-[(2,5-Dichlorobenzyl)thio]-1,3,4-thiadiazol-2-amine
CID 620606

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 972610) is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2ccc(F)cc2Cl)s1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AGMBGKVLYVFQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3S2/c10-7-3-6(11)2-1-5(7)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 275.76 g/mol, XLogP of 3.21, 3 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]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 972610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).