2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C18H22N6S — CID 111525214

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C18H22N6S/c1-14-10-20-17(25-14)12-22-18(19-2)21-11-15-6-3-4-7-16(15)13-24-9-5-8-23-24/h3-10H,11-13H2,1-2H3,(H2,19,21,22)
InChIKeyMBSXPGVAHWDBBO-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111525214) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111525214
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C18H22N6S/c1-14-10-20-17(25-14)12-22-18(19-2)21-11-15-6-3-4-7-16(15)13-24-9-5-8-23-24/h3-10H,11-13H2,1-2H3,(H2,19,21,22)
InChIKeyMBSXPGVAHWDBBO-UHFFFAOYSA-N
XLogP2.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850891
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522381
1-cyclopentyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110992460
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524112
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111524149
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851669
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111525214) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ncc(C)s1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is MBSXPGVAHWDBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-14-10-20-17(25-14)12-22-18(19-2)21-11-15-6-3-4-7-16(15)13-24-9-5-8-23-24/h3-10H,11-13H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 354.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111525214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).