N'-(1,3-thiazol-2-ylmethyl)butanimidamide

C8H13N3S — CID 63177124

IUPACN'-(1,3-thiazol-2-ylmethyl)butanimidamide
SMILESCCC/C(N)=N\Cc1nccs1
InChIInChI=1S/C8H13N3S/c1-2-3-7(9)11-6-8-10-4-5-12-8/h4-5H,2-3,6H2,1H3,(H2,9,11)
InChIKeyDJHCYYNUXAQSTF-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.80
Rot. Bonds4

About N'-(1,3-thiazol-2-ylmethyl)butanimidamide

N'-(1,3-thiazol-2-ylmethyl)butanimidamide (PubChem CID 63177124) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is N'-(1,3-thiazol-2-ylmethyl)butanimidamide.

Molecular Properties

Compound NameN'-(1,3-thiazol-2-ylmethyl)butanimidamide
PubChem CID63177124
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC NameN'-(1,3-thiazol-2-ylmethyl)butanimidamide
SMILESCCC/C(N)=N\Cc1nccs1
InChIInChI=1S/C8H13N3S/c1-2-3-7(9)11-6-8-10-4-5-12-8/h4-5H,2-3,6H2,1H3,(H2,9,11)
InChIKeyDJHCYYNUXAQSTF-UHFFFAOYSA-N
XLogP1.80
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-thiazol-2-ylmethyl)butanimidamide?
The IUPAC name of N'-(1,3-thiazol-2-ylmethyl)butanimidamide (CID 63177124) is N'-(1,3-thiazol-2-ylmethyl)butanimidamide.
What is the SMILES notation for N'-(1,3-thiazol-2-ylmethyl)butanimidamide?
The canonical SMILES for N'-(1,3-thiazol-2-ylmethyl)butanimidamide is CCC/C(N)=N\Cc1nccs1.
What is the InChIKey of N'-(1,3-thiazol-2-ylmethyl)butanimidamide?
The InChIKey is DJHCYYNUXAQSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-2-3-7(9)11-6-8-10-4-5-12-8/h4-5H,2-3,6H2,1H3,(H2,9,11).
What are the key properties of N'-(1,3-thiazol-2-ylmethyl)butanimidamide?
N'-(1,3-thiazol-2-ylmethyl)butanimidamide has a molecular weight of 183.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-thiazol-2-ylmethyl)butanimidamide is sourced from PubChem (CID 63177124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).