1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine

C13H17N3S2 — CID 55014985

IUPAC1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(Sc1nncs1)c1ccc(C)cc1
InChIInChI=1S/C13H17N3S2/c1-3-11(14)12(18-13-16-15-8-17-13)10-6-4-9(2)5-7-10/h4-8,11-12H,3,14H2,1-2H3
InChIKeyUEDKFCLHSQTOKG-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine

1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine (PubChem CID 55014985) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
PubChem CID55014985
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(Sc1nncs1)c1ccc(C)cc1
InChIInChI=1S/C13H17N3S2/c1-3-11(14)12(18-13-16-15-8-17-13)10-6-4-9(2)5-7-10/h4-8,11-12H,3,14H2,1-2H3
InChIKeyUEDKFCLHSQTOKG-UHFFFAOYSA-N
XLogP3.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-Fluoro-4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530646
1-(4-Fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-amine
CID 55014986
1-(4-Fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
CID 55015034
1-(4-Fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
CID 55015039
1-(2-Fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
CID 55018851
1-(2-Fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-amine
CID 55019041
1-(2-Fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
CID 55019042
1-(3-Fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
CID 55019640
1-(3-Fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-amine
CID 55019827
1-(3-Fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
CID 55019828
2-(4-Fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 61617116
2-(3-Fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 61618027

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
The IUPAC name of 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine (CID 55014985) is 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine is CCC(N)C(Sc1nncs1)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
The InChIKey is UEDKFCLHSQTOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-3-11(14)12(18-13-16-15-8-17-13)10-6-4-9(2)5-7-10/h4-8,11-12H,3,14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine has a molecular weight of 279.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 55014985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).