1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine

C21H30N4O2S2 — CID 109437513

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2csc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C21H30N4O2S2/c1-4-29(26)19-7-5-6-16(12-19)25-21(22-2)23-13-17-14-28-20(24-17)15-8-10-18(27-3)11-9-15/h8-11,14,16,19H,4-7,12-13H2,1-3H3,(H2,22,23,25)
InChIKeyNZYLFUHNMVPSMP-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.56
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine

1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine (PubChem CID 109437513) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
PubChem CID109437513
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2csc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C21H30N4O2S2/c1-4-29(26)19-7-5-6-16(12-19)25-21(22-2)23-13-17-14-28-20(24-17)15-8-10-18(27-3)11-9-15/h8-11,14,16,19H,4-7,12-13H2,1-3H3,(H2,22,23,25)
InChIKeyNZYLFUHNMVPSMP-UHFFFAOYSA-N
XLogP3.56
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.56
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'}

Analyze 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine with MolForge

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 109438806
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 109436883
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439087
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109441051
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine (CID 109437513) is 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCc2csc(-c3ccc(OC)cc3)n2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine?
The InChIKey is NZYLFUHNMVPSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-4-29(26)19-7-5-6-16(12-19)25-21(22-2)23-13-17-14-28-20(24-17)15-8-10-18(27-3)11-9-15/h8-11,14,16,19H,4-7,12-13H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine?
1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine has a molecular weight of 434.63 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 109437513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).