N-butyl-1-(1,3-thiazol-2-yl)methanimine

C8H12N2S — CID 71409553

IUPACN-butyl-1-(1,3-thiazol-2-yl)methanimine
SMILESCCCC/N=C/c1nccs1
InChIInChI=1S/C8H12N2S/c1-2-3-4-9-7-8-10-5-6-11-8/h5-7H,2-4H2,1H3/b9-7+
InChIKeyNVYMJFVIKVPTSS-VQHVLOKHSA-N
MW168.27 g/mol
LogP2.36
Rot. Bonds4

About N-butyl-1-(1,3-thiazol-2-yl)methanimine

N-butyl-1-(1,3-thiazol-2-yl)methanimine (PubChem CID 71409553) has the molecular formula C8H12N2S and a molecular weight of 168.27 g/mol. Its IUPAC name is N-butyl-1-(1,3-thiazol-2-yl)methanimine.

Molecular Properties

Compound NameN-butyl-1-(1,3-thiazol-2-yl)methanimine
PubChem CID71409553
Molecular FormulaC8H12N2S
Molecular Weight168.27 g/mol
Exact Mass168.07
IUPAC NameN-butyl-1-(1,3-thiazol-2-yl)methanimine
SMILESCCCC/N=C/c1nccs1
InChIInChI=1S/C8H12N2S/c1-2-3-4-9-7-8-10-5-6-11-8/h5-7H,2-4H2,1H3/b9-7+
InChIKeyNVYMJFVIKVPTSS-VQHVLOKHSA-N
XLogP2.36
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(1,3-thiazol-2-yl)methanimine?
The IUPAC name of N-butyl-1-(1,3-thiazol-2-yl)methanimine (CID 71409553) is N-butyl-1-(1,3-thiazol-2-yl)methanimine.
What is the SMILES notation for N-butyl-1-(1,3-thiazol-2-yl)methanimine?
The canonical SMILES for N-butyl-1-(1,3-thiazol-2-yl)methanimine is CCCC/N=C/c1nccs1.
What is the InChIKey of N-butyl-1-(1,3-thiazol-2-yl)methanimine?
The InChIKey is NVYMJFVIKVPTSS-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H12N2S/c1-2-3-4-9-7-8-10-5-6-11-8/h5-7H,2-4H2,1H3/b9-7+.
What are the key properties of N-butyl-1-(1,3-thiazol-2-yl)methanimine?
N-butyl-1-(1,3-thiazol-2-yl)methanimine has a molecular weight of 168.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(1,3-thiazol-2-yl)methanimine is sourced from PubChem (CID 71409553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).