2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine

C9H16N4S — CID 62364874

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine
SMILESCc1csc(C/N=C(\N)NC(C)C)n1
InChIInChI=1S/C9H16N4S/c1-6(2)12-9(10)11-4-8-13-7(3)5-14-8/h5-6H,4H2,1-3H3,(H3,10,11,12)
InChIKeyWDLIRJOITQGUKJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.26
Rot. Bonds3

About 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine

2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine (PubChem CID 62364874) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine
PubChem CID62364874
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine
SMILESCc1csc(C/N=C(\N)NC(C)C)n1
InChIInChI=1S/C9H16N4S/c1-6(2)12-9(10)11-4-8-13-7(3)5-14-8/h5-6H,4H2,1-3H3,(H3,10,11,12)
InChIKeyWDLIRJOITQGUKJ-UHFFFAOYSA-N
XLogP1.26
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine (CID 62364874) is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine is Cc1csc(C/N=C(\N)NC(C)C)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine?
The InChIKey is WDLIRJOITQGUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-6(2)12-9(10)11-4-8-13-7(3)5-14-8/h5-6H,4H2,1-3H3,(H3,10,11,12).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine?
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine has a molecular weight of 212.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 62364874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).