3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine

C9H13N5S — CID 43664110

IUPAC3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine
SMILESc1cn(CCCNCc2csnn2)cn1
InChIInChI=1S/C9H13N5S/c1(4-14-5-3-11-8-14)2-10-6-9-7-15-13-12-9/h3,5,7-8,10H,1-2,4,6H2
InChIKeySVVADOLFEBOJJQ-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.91
Rot. Bonds6

About 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine

3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine (PubChem CID 43664110) has the molecular formula C9H13N5S and a molecular weight of 223.31 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine
PubChem CID43664110
Molecular FormulaC9H13N5S
Molecular Weight223.31 g/mol
Exact Mass223.09
IUPAC Name3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine
SMILESc1cn(CCCNCc2csnn2)cn1
InChIInChI=1S/C9H13N5S/c1(4-14-5-3-11-8-14)2-10-6-9-7-15-13-12-9/h3,5,7-8,10H,1-2,4,6H2
InChIKeySVVADOLFEBOJJQ-UHFFFAOYSA-N
XLogP0.91
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine (CID 43664110) is 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine is c1cn(CCCNCc2csnn2)cn1.
What is the InChIKey of 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The InChIKey is SVVADOLFEBOJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1(4-14-5-3-11-8-14)2-10-6-9-7-15-13-12-9/h3,5,7-8,10H,1-2,4,6H2.
What are the key properties of 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine has a molecular weight of 223.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 43664110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).