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

C17H28N6S — CID 75421192

IUPAC3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCc1nc(C)cs1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H28N6S/c1-5-18-17(22(3)11-15-10-20-23(4)12-15)19-9-7-6-8-16-21-14(2)13-24-16/h10,12-13H,5-9,11H2,1-4H3,(H,18,19)
InChIKeyCVQXUHPUYWKRBK-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.61
Rot. Bonds8

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

3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 75421192) has the molecular formula C17H28N6S and a molecular weight of 348.52 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID75421192
Molecular FormulaC17H28N6S
Molecular Weight348.52 g/mol
Exact Mass348.21
IUPAC Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCc1nc(C)cs1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H28N6S/c1-5-18-17(22(3)11-15-10-20-23(4)12-15)19-9-7-6-8-16-21-14(2)13-24-16/h10,12-13H,5-9,11H2,1-4H3,(H,18,19)
InChIKeyCVQXUHPUYWKRBK-UHFFFAOYSA-N
XLogP2.61
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 75421191
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111288751
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111297449
3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384984
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209
N-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 61035312
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517696

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 75421192) is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is CCN/C(=N\CCCCc1nc(C)cs1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is CVQXUHPUYWKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6S/c1-5-18-17(22(3)11-15-10-20-23(4)12-15)19-9-7-6-8-16-21-14(2)13-24-16/h10,12-13H,5-9,11H2,1-4H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 348.52 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 75421192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).