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

C9H8ClN3S2 — CID 975325

IUPAC5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cccc(Cl)c2)s1
InChIInChI=1S/C9H8ClN3S2/c10-7-3-1-2-6(4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
InChIKeyHXVVRQRCDWXTEJ-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.07
Rot. Bonds3

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

5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 975325) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID975325
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cccc(Cl)c2)s1
InChIInChI=1S/C9H8ClN3S2/c10-7-3-1-2-6(4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
InChIKeyHXVVRQRCDWXTEJ-UHFFFAOYSA-N
XLogP3.07
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.07
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
1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-
CID 99285
5-(((4-Chlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
CID 351887
5-[(2-Chloro-4-fluorobenzyl)thio]-1,3,4-thiadiazol-2-amine
CID 972610
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-{[(4-Chlorobenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-amine
CID 744068
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-Methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine
CID 571196

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 975325) is 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2cccc(Cl)c2)s1.
What is the InChIKey of 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HXVVRQRCDWXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c10-7-3-1-2-6(4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12).
What are the key properties of 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 257.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 975325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).