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

C9H7Cl2N3S2 — CID 712941

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(SCc2ccc(Cl)cc2Cl)ns1
InChIInChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(7(11)3-6)4-15-9-13-8(12)16-14-9/h1-3H,4H2,(H2,12,13,14)
InChIKeyDZDOIHXEUPFBLX-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.72
Rot. Bonds3

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine (PubChem CID 712941) has the molecular formula C9H7Cl2N3S2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
PubChem CID712941
Molecular FormulaC9H7Cl2N3S2
Molecular Weight292.22 g/mol
Exact Mass290.95
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(SCc2ccc(Cl)cc2Cl)ns1
InChIInChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(7(11)3-6)4-15-9-13-8(12)16-14-9/h1-3H,4H2,(H2,12,13,14)
InChIKeyDZDOIHXEUPFBLX-UHFFFAOYSA-N
XLogP3.72
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 737273
3-[(2-Chlorobenzyl)thio]-1,2,4-thiadiazol-5-amine
CID 728873
3-[(4-Chlorobenzyl)thio]-1,2,4-thiadiazol-5-amine
CID 847777
3,5-Bis((4-chlorobenzyl)thio)-1,2,4-thiadiazole
CID 2063964
5-[(4-Chlorobenzyl)thio]-3-(methylthio)-1,2,4-thiadiazole
CID 1266364
3-Chloro-5-(2-chlorobenzylsulfinyl)-1,2,4-thiadiazole
CID 2761346
3-Chloro-5-(2-chloro-6-fluorobenzylsulfinyl)-1,2,4-thiadiazole
CID 2761377
3,5-Bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
CID 2805087
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
CID 3671756
3-chloro-5-[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]-1,2,4-thiadiazole
CID 11888073
3-chloro-5-[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]-1,2,4-thiadiazole
CID 11888074
3-{[(4-Chlorophenyl)(phenyl)methyl]thio}-1,2,4-thiadiazol-5-amine
CID 2973976

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine (CID 712941) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine is Nc1nc(SCc2ccc(Cl)cc2Cl)ns1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DZDOIHXEUPFBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(7(11)3-6)4-15-9-13-8(12)16-14-9/h1-3H,4H2,(H2,12,13,14).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 292.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 712941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).