2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C15H24N6S — CID 111933188

IUPAC2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCCc1csc(C)n1
InChIInChI=1S/C15H24N6S/c1-12-20-14(11-22-12)6-8-18-15(16-2)17-7-4-5-13-9-19-21(3)10-13/h9-11H,4-8H2,1-3H3,(H2,16,17,18)
InChIKeyKMKSTSBXPXDKBG-UHFFFAOYSA-N
MW320.47 g/mol
LogP1.53
Rot. Bonds7

About 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111933188) has the molecular formula C15H24N6S and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111933188
Molecular FormulaC15H24N6S
Molecular Weight320.47 g/mol
Exact Mass320.18
IUPAC Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCCc1csc(C)n1
InChIInChI=1S/C15H24N6S/c1-12-20-14(11-22-12)6-8-18-15(16-2)17-7-4-5-13-9-19-21(3)10-13/h9-11H,4-8H2,1-3H3,(H2,16,17,18)
InChIKeyKMKSTSBXPXDKBG-UHFFFAOYSA-N
XLogP1.53
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 51.53
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-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194623
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111891059
1-(4-cyclopentylbutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111608892
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109470132
1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932559
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
1-cyclopropyl-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110934875
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932790
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111933188) is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCCc1cnn(C)c1)NCCc1csc(C)n1.
What is the InChIKey of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is KMKSTSBXPXDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6S/c1-12-20-14(11-22-12)6-8-18-15(16-2)17-7-4-5-13-9-19-21(3)10-13/h9-11H,4-8H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 320.47 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111933188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).