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

C10H11N3S3 — CID 115382740

IUPAC2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCSc1nnc(Sc2ccc(N)c(C)c2)s1
InChIInChI=1S/C10H11N3S3/c1-6-5-7(3-4-8(6)11)15-10-13-12-9(14-2)16-10/h3-5H,11H2,1-2H3
InChIKeyXWIIEFGNULIGJP-UHFFFAOYSA-N
MW269.42 g/mol
LogP3.30
Rot. Bonds3

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

2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 115382740) has the molecular formula C10H11N3S3 and a molecular weight of 269.42 g/mol. Its IUPAC name is 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID115382740
Molecular FormulaC10H11N3S3
Molecular Weight269.42 g/mol
Exact Mass269.01
IUPAC Name2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCSc1nnc(Sc2ccc(N)c(C)c2)s1
InChIInChI=1S/C10H11N3S3/c1-6-5-7(3-4-8(6)11)15-10-13-12-9(14-2)16-10/h3-5H,11H2,1-2H3
InChIKeyXWIIEFGNULIGJP-UHFFFAOYSA-N
XLogP3.30
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile
CID 102625100
4-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382743
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382763
1-[2-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114065001
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
4-(4-methoxyphenyl)sulfanyl-2-methylaniline
CID 43436441
4-(2,4-dimethylphenyl)sulfanyl-2-methylaniline
CID 43436438
2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
CID 43436429
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline
CID 80607688
4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 65342054
2-methyl-N-[[3-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 115382740) is 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is CSc1nnc(Sc2ccc(N)c(C)c2)s1.
What is the InChIKey of 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is XWIIEFGNULIGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S3/c1-6-5-7(3-4-8(6)11)15-10-13-12-9(14-2)16-10/h3-5H,11H2,1-2H3.
What are the key properties of 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 269.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 115382740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).