N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine

C9H17N3S2 — CID 65273760

IUPACN-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCCSC)n1
InChIInChI=1S/C9H17N3S2/c1-3-5-8-11-9(14-12-8)10-6-4-7-13-2/h3-7H2,1-2H3,(H,10,11,12)
InChIKeyDKAUJOIVKNPODM-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.66
Rot. Bonds7

About N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine

N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 65273760) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID65273760
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC NameN-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCCSC)n1
InChIInChI=1S/C9H17N3S2/c1-3-5-8-11-9(14-12-8)10-6-4-7-13-2/h3-7H2,1-2H3,(H,10,11,12)
InChIKeyDKAUJOIVKNPODM-UHFFFAOYSA-N
XLogP2.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine (CID 65273760) is N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCCCSC)n1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is DKAUJOIVKNPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-3-5-8-11-9(14-12-8)10-6-4-7-13-2/h3-7H2,1-2H3,(H,10,11,12).
What are the key properties of N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine?
N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 231.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65273760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).