1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

C20H30N4OS — CID 109438355

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C20H30N4OS/c1-3-26(25)17-8-6-7-16(13-17)24-20(21-2)22-12-11-15-14-23-19-10-5-4-9-18(15)19/h4-5,9-10,14,16-17,23H,3,6-8,11-13H2,1-2H3,(H2,21,22,24)
InChIKeyQVJAHBSGMMUDSF-UHFFFAOYSA-N
MW374.55 g/mol
LogP2.96
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 109438355) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID109438355
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C20H30N4OS/c1-3-26(25)17-8-6-7-16(13-17)24-20(21-2)22-12-11-15-14-23-19-10-5-4-9-18(15)19/h4-5,9-10,14,16-17,23H,3,6-8,11-13H2,1-2H3,(H2,21,22,24)
InChIKeyQVJAHBSGMMUDSF-UHFFFAOYSA-N
XLogP2.96
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.96
H-Bond Donors ≤ 53
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)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 109439447
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109436985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 109440287
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439590
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111984168
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (CID 109438355) is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is QVJAHBSGMMUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-3-26(25)17-8-6-7-16(13-17)24-20(21-2)22-12-11-15-14-23-19-10-5-4-9-18(15)19/h4-5,9-10,14,16-17,23H,3,6-8,11-13H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 374.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109438355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).