3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline

C9H7Cl2N3S2 — CID 80606339

IUPAC3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnc(Cl)s2)c(Cl)c1
InChIInChI=1S/C9H7Cl2N3S2/c10-6-3-5(12)1-2-7(6)15-4-8-13-14-9(11)16-8/h1-3H,4,12H2
InChIKeyJJYSGFSEMRVAAA-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.72
Rot. Bonds3

About 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline

3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 80606339) has the molecular formula C9H7Cl2N3S2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline
PubChem CID80606339
Molecular FormulaC9H7Cl2N3S2
Molecular Weight292.22 g/mol
Exact Mass290.95
IUPAC Name3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnc(Cl)s2)c(Cl)c1
InChIInChI=1S/C9H7Cl2N3S2/c10-6-3-5(12)1-2-7(6)15-4-8-13-14-9(11)16-8/h1-3H,4,12H2
InChIKeyJJYSGFSEMRVAAA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266
2-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80606445
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline
CID 80607688
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43305486
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline
CID 80606237
2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607278
3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43305480
3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054963
3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
CID 43305185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline (CID 80606339) is 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline is Nc1ccc(SCc2nnc(Cl)s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is JJYSGFSEMRVAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S2/c10-6-3-5(12)1-2-7(6)15-4-8-13-14-9(11)16-8/h1-3H,4,12H2.
What are the key properties of 3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline?
3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline 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-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 80606339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).