N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine

C7H13N3S2 — CID 62577887

IUPACN-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
SMILESCNCCCCSc1nncs1
InChIInChI=1S/C7H13N3S2/c1-8-4-2-3-5-11-7-10-9-6-12-7/h6,8H,2-5H2,1H3
InChIKeyLUONLWJJAWBVIR-UHFFFAOYSA-N
MW203.34 g/mol
LogP1.63
Rot. Bonds6

About N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine

N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine (PubChem CID 62577887) has the molecular formula C7H13N3S2 and a molecular weight of 203.34 g/mol. Its IUPAC name is N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
PubChem CID62577887
Molecular FormulaC7H13N3S2
Molecular Weight203.34 g/mol
Exact Mass203.06
IUPAC NameN-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
SMILESCNCCCCSc1nncs1
InChIInChI=1S/C7H13N3S2/c1-8-4-2-3-5-11-7-10-9-6-12-7/h6,8H,2-5H2,1H3
InChIKeyLUONLWJJAWBVIR-UHFFFAOYSA-N
XLogP1.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.34
LogP ≤ 51.63
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-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
The IUPAC name of N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine (CID 62577887) is N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine.
What is the SMILES notation for N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
The canonical SMILES for N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine is CNCCCCSc1nncs1.
What is the InChIKey of N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
The InChIKey is LUONLWJJAWBVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S2/c1-8-4-2-3-5-11-7-10-9-6-12-7/h6,8H,2-5H2,1H3.
What are the key properties of N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine has a molecular weight of 203.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 62577887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).