2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine

C17H22N4S — CID 111856690

IUPAC2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(\NCc1scnc1C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C17H22N4S/c1-13-15(22-12-21-13)10-19-16(18-2)20-11-17(8-9-17)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyFUAKGNLOCVXYAG-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.85
Rot. Bonds5

About 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine

2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111856690) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111856690
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(\NCc1scnc1C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C17H22N4S/c1-13-15(22-12-21-13)10-19-16(18-2)20-11-17(8-9-17)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyFUAKGNLOCVXYAG-UHFFFAOYSA-N
XLogP2.85
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.85
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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Related Compounds

2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687257
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111855612
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970571
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852675
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856386
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111855624
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111856690) is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine is C/N=C(\NCc1scnc1C)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is FUAKGNLOCVXYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-13-15(22-12-21-13)10-19-16(18-2)20-11-17(8-9-17)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine?
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 314.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111856690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).