N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine

C7H13N3S — CID 79500662

IUPACN-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine
SMILESCCCCNCc1cnsn1
InChIInChI=1S/C7H13N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h6,8H,2-5H2,1H3
InChIKeyDHTLQEPYLMYPFG-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.43
Rot. Bonds5

About N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine

N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine (PubChem CID 79500662) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine
PubChem CID79500662
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC NameN-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine
SMILESCCCCNCc1cnsn1
InChIInChI=1S/C7H13N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h6,8H,2-5H2,1H3
InChIKeyDHTLQEPYLMYPFG-UHFFFAOYSA-N
XLogP1.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine?
The IUPAC name of N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine (CID 79500662) is N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine.
What is the SMILES notation for N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine?
The canonical SMILES for N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine is CCCCNCc1cnsn1.
What is the InChIKey of N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine?
The InChIKey is DHTLQEPYLMYPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h6,8H,2-5H2,1H3.
What are the key properties of N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine?
N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine has a molecular weight of 171.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 79500662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).