N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine

C13H17N3S3 — CID 115383871

IUPACN-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1nnc(SC)s1
InChIInChI=1S/C13H17N3S3/c1-3-8-14-9-10-6-4-5-7-11(10)18-13-16-15-12(17-2)19-13/h4-7,14H,3,8-9H2,1-2H3
InChIKeyUTMYJPRHJFYLMD-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.91
Rot. Bonds7

About N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine

N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 115383871) has the molecular formula C13H17N3S3 and a molecular weight of 311.50 g/mol. Its IUPAC name is N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
PubChem CID115383871
Molecular FormulaC13H17N3S3
Molecular Weight311.50 g/mol
Exact Mass311.06
IUPAC NameN-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1nnc(SC)s1
InChIInChI=1S/C13H17N3S3/c1-3-8-14-9-10-6-4-5-7-11(10)18-13-16-15-12(17-2)19-13/h4-7,14H,3,8-9H2,1-2H3
InChIKeyUTMYJPRHJFYLMD-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 63808752
N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
CID 115383866
5-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804810
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 106926798
5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 114864204
(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
CID 103959625
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 115384361
N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 115383100
1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114066362
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine (CID 115383871) is N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1ccccc1Sc1nnc(SC)s1.
What is the InChIKey of N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is UTMYJPRHJFYLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S3/c1-3-8-14-9-10-6-4-5-7-11(10)18-13-16-15-12(17-2)19-13/h4-7,14H,3,8-9H2,1-2H3.
What are the key properties of N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 311.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115383871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).