1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine

C22H35N3OS — CID 109437595

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(c3ccccc3)CCCC2)C1
InChIInChI=1S/C22H35N3OS/c1-3-27(26)20-13-9-12-19(16-20)25-21(23-2)24-17-22(14-7-8-15-22)18-10-5-4-6-11-18/h4-6,10-11,19-20H,3,7-9,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyDSYZWFUBTJBUDW-UHFFFAOYSA-N
MW389.61 g/mol
LogP3.74
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 109437595) has the molecular formula C22H35N3OS and a molecular weight of 389.61 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID109437595
Molecular FormulaC22H35N3OS
Molecular Weight389.61 g/mol
Exact Mass389.25
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(c3ccccc3)CCCC2)C1
InChIInChI=1S/C22H35N3OS/c1-3-27(26)20-13-9-12-19(16-20)25-21(23-2)24-17-22(14-7-8-15-22)18-10-5-4-6-11-18/h4-6,10-11,19-20H,3,7-9,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyDSYZWFUBTJBUDW-UHFFFAOYSA-N
XLogP3.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 109439467
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine (CID 109437595) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2(c3ccccc3)CCCC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is DSYZWFUBTJBUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3OS/c1-3-27(26)20-13-9-12-19(16-20)25-21(23-2)24-17-22(14-7-8-15-22)18-10-5-4-6-11-18/h4-6,10-11,19-20H,3,7-9,12-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 389.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 109437595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).