2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C19H24N6S — CID 111904131

IUPAC2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C19H24N6S/c1-15-17(26-18(24-15)16-8-4-3-5-9-16)14-22-19(20-2)21-10-6-12-25-13-7-11-23-25/h3-5,7-9,11,13H,6,10,12,14H2,1-2H3,(H2,20,21,22)
InChIKeyLKNUJJDDAYENQJ-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.07
Rot. Bonds7

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

2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904131) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904131
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C19H24N6S/c1-15-17(26-18(24-15)16-8-4-3-5-9-16)14-22-19(20-2)21-10-6-12-25-13-7-11-23-25/h3-5,7-9,11,13H,6,10,12,14H2,1-2H3,(H2,20,21,22)
InChIKeyLKNUJJDDAYENQJ-UHFFFAOYSA-N
XLogP3.07
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346043
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111893748
2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
tert-butyl N-[3-[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886077
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111182365
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897612
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551771
1-tert-butyl-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110966691
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125158

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904131) is 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCc1sc(-c2ccccc2)nc1C.
What is the InChIKey of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is LKNUJJDDAYENQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-15-17(26-18(24-15)16-8-4-3-5-9-16)14-22-19(20-2)21-10-6-12-25-13-7-11-23-25/h3-5,7-9,11,13H,6,10,12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 368.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).