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

C8H15N3S3 — CID 115383292

IUPACN-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
SMILESCCCNCCSc1nnc(SC)s1
InChIInChI=1S/C8H15N3S3/c1-3-4-9-5-6-13-8-11-10-7(12-2)14-8/h9H,3-6H2,1-2H3
InChIKeyDOWORAVHZAVFTG-UHFFFAOYSA-N
MW249.43 g/mol
LogP2.35
Rot. Bonds7

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

N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine (PubChem CID 115383292) has the molecular formula C8H15N3S3 and a molecular weight of 249.43 g/mol. Its IUPAC name is N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
PubChem CID115383292
Molecular FormulaC8H15N3S3
Molecular Weight249.43 g/mol
Exact Mass249.04
IUPAC NameN-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
SMILESCCCNCCSc1nnc(SC)s1
InChIInChI=1S/C8H15N3S3/c1-3-4-9-5-6-13-8-11-10-7(12-2)14-8/h9H,3-6H2,1-2H3
InChIKeyDOWORAVHZAVFTG-UHFFFAOYSA-N
XLogP2.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383736
N-(furan-2-ylmethyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 113298812
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]hexan-1-amine
CID 62577413
3-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
CID 115384115
2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 115382657
N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 115383711
5-[2-(hexylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 55241636
N-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentan-2-amine
CID 115384098
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N',N'-dimethyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethane-1,2-diamine
CID 62577417
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 106808519
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
CID 115384110

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine (CID 115383292) is N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine is CCCNCCSc1nnc(SC)s1.
What is the InChIKey of N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
The InChIKey is DOWORAVHZAVFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S3/c1-3-4-9-5-6-13-8-11-10-7(12-2)14-8/h9H,3-6H2,1-2H3.
What are the key properties of N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine has a molecular weight of 249.43 g/mol, XLogP of 2.35, 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]ethyl]propan-1-amine is sourced from PubChem (CID 115383292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).