1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C19H31N3OS — CID 109437467

IUPAC1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C19H31N3OS/c1-4-15-9-6-7-10-16(15)14-21-19(20-3)22-17-11-8-12-18(13-17)24(23)5-2/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyMJKBFBHOJBAWRW-UHFFFAOYSA-N
MW349.54 g/mol
LogP2.99
Rot. Bonds6

About 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109437467) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109437467
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C19H31N3OS/c1-4-15-9-6-7-10-16(15)14-21-19(20-3)22-17-11-8-12-18(13-17)24(23)5-2/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyMJKBFBHOJBAWRW-UHFFFAOYSA-N
XLogP2.99
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.99
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-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109437532
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109436929
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109438459
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437492
1-cyclopentyl-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111771191
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109437467) is 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCc1ccccc1CN/C(=N\C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is MJKBFBHOJBAWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-4-15-9-6-7-10-16(15)14-21-19(20-3)22-17-11-8-12-18(13-17)24(23)5-2/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 349.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109437467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).