N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine

C9H17N3S2 — CID 15748671

IUPACN-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine
SMILESCCNCCCCc1nnc(SC)s1
InChIInChI=1S/C9H17N3S2/c1-3-10-7-5-4-6-8-11-12-9(13-2)14-8/h10H,3-7H2,1-2H3
InChIKeyWKBFICXHZPNQBF-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.19
Rot. Bonds7

About N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine

N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine (PubChem CID 15748671) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine
PubChem CID15748671
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC NameN-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine
SMILESCCNCCCCc1nnc(SC)s1
InChIInChI=1S/C9H17N3S2/c1-3-10-7-5-4-6-8-11-12-9(13-2)14-8/h10H,3-7H2,1-2H3
InChIKeyWKBFICXHZPNQBF-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
The IUPAC name of N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine (CID 15748671) is N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine is CCNCCCCc1nnc(SC)s1.
What is the InChIKey of N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
The InChIKey is WKBFICXHZPNQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-3-10-7-5-4-6-8-11-12-9(13-2)14-8/h10H,3-7H2,1-2H3.
What are the key properties of N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine has a molecular weight of 231.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine is sourced from PubChem (CID 15748671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).