N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine

C8H15N3S — CID 65199470

IUPACN-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine
SMILESCCCCNCc1snnc1C
InChIInChI=1S/C8H15N3S/c1-3-4-5-9-6-8-7(2)10-11-12-8/h9H,3-6H2,1-2H3
InChIKeyMYGQTHIALVPPAE-UHFFFAOYSA-N
MW185.30 g/mol
LogP1.74
Rot. Bonds5

About N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine

N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine (PubChem CID 65199470) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine
PubChem CID65199470
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC NameN-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine
SMILESCCCCNCc1snnc1C
InChIInChI=1S/C8H15N3S/c1-3-4-5-9-6-8-7(2)10-11-12-8/h9H,3-6H2,1-2H3
InChIKeyMYGQTHIALVPPAE-UHFFFAOYSA-N
XLogP1.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 51.74
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-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine?
The IUPAC name of N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine (CID 65199470) is N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine is CCCCNCc1snnc1C.
What is the InChIKey of N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine?
The InChIKey is MYGQTHIALVPPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-3-4-5-9-6-8-7(2)10-11-12-8/h9H,3-6H2,1-2H3.
What are the key properties of N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine?
N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine has a molecular weight of 185.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylthiadiazol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 65199470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).