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

C8H15N3S2 — CID 134989861

IUPACN-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine
SMILESCNCCCCc1nnc(SC)s1
InChIInChI=1S/C8H15N3S2/c1-9-6-4-3-5-7-10-11-8(12-2)13-7/h9H,3-6H2,1-2H3
InChIKeyXHUOFQHBBOLVEX-UHFFFAOYSA-N
MW217.36 g/mol
LogP1.80
Rot. Bonds6

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

N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine (PubChem CID 134989861) has the molecular formula C8H15N3S2 and a molecular weight of 217.36 g/mol. Its IUPAC name is N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine
PubChem CID134989861
Molecular FormulaC8H15N3S2
Molecular Weight217.36 g/mol
Exact Mass217.07
IUPAC NameN-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine
SMILESCNCCCCc1nnc(SC)s1
InChIInChI=1S/C8H15N3S2/c1-9-6-4-3-5-7-10-11-8(12-2)13-7/h9H,3-6H2,1-2H3
InChIKeyXHUOFQHBBOLVEX-UHFFFAOYSA-N
XLogP1.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 51.80
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-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
The IUPAC name of N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine (CID 134989861) is N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine.
What is the SMILES notation for N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
The canonical SMILES for N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine is CNCCCCc1nnc(SC)s1.
What is the InChIKey of N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
The InChIKey is XHUOFQHBBOLVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S2/c1-9-6-4-3-5-7-10-11-8(12-2)13-7/h9H,3-6H2,1-2H3.
What are the key properties of N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine?
N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine has a molecular weight of 217.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butan-1-amine is sourced from PubChem (CID 134989861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).