1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H28N6S — CID 111850584

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H28N6S/c1-21(2,3)19-26-18(15-28-19)13-24-20(22-4)23-12-16-8-5-6-9-17(16)14-27-11-7-10-25-27/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24)
InChIKeySHVPDWPIQRJZQW-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.55
Rot. Bonds6

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850584) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850584
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H28N6S/c1-21(2,3)19-26-18(15-28-19)13-24-20(22-4)23-12-16-8-5-6-9-17(16)14-27-11-7-10-25-27/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24)
InChIKeySHVPDWPIQRJZQW-UHFFFAOYSA-N
XLogP3.55
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.55
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'}

Analyze 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360189
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111175049
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850889
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
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957992
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851154
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111320619

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850584) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is SHVPDWPIQRJZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-21(2,3)19-26-18(15-28-19)13-24-20(22-4)23-12-16-8-5-6-9-17(16)14-27-11-7-10-25-27/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 396.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).