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

C12H15N3S3 — CID 113384454

IUPAC3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline
SMILESCSc1nnc(SCCCc2cccc(N)c2)s1
InChIInChI=1S/C12H15N3S3/c1-16-11-14-15-12(18-11)17-7-3-5-9-4-2-6-10(13)8-9/h2,4,6,8H,3,5,7,13H2,1H3
InChIKeyBCLQWRAHTKWXJP-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.57
Rot. Bonds6

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

3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline (PubChem CID 113384454) has the molecular formula C12H15N3S3 and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline.

Molecular Properties

Compound Name3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline
PubChem CID113384454
Molecular FormulaC12H15N3S3
Molecular Weight297.47 g/mol
Exact Mass297.04
IUPAC Name3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline
SMILESCSc1nnc(SCCCc2cccc(N)c2)s1
InChIInChI=1S/C12H15N3S3/c1-16-11-14-15-12(18-11)17-7-3-5-9-4-2-6-10(13)8-9/h2,4,6,8H,3,5,7,13H2,1H3
InChIKeyBCLQWRAHTKWXJP-UHFFFAOYSA-N
XLogP3.57
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 6494481
2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 115382657
3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline
CID 113384446
1-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrazol-3-amine
CID 113298612
3-pentylaniline
CID 19911390
3-docosylaniline
CID 139654071
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 106808519
3-(3-fluoropropyl)aniline
CID 83855660
3-(3-aminophenyl)propan-1-ol
CID 10103334
2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
CID 115383238
4-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382743
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine
CID 115382892

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline?
The IUPAC name of 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline (CID 113384454) is 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline.
What is the SMILES notation for 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline?
The canonical SMILES for 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline is CSc1nnc(SCCCc2cccc(N)c2)s1.
What is the InChIKey of 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline?
The InChIKey is BCLQWRAHTKWXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S3/c1-16-11-14-15-12(18-11)17-7-3-5-9-4-2-6-10(13)8-9/h2,4,6,8H,3,5,7,13H2,1H3.
What are the key properties of 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline?
3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline has a molecular weight of 297.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline is sourced from PubChem (CID 113384454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).