2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide

C13H28IN3OS — CID 109437174

IUPAC2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)N(C)C.I
InChIInChI=1S/C13H27N3OS.HI/c1-5-14-13(16(3)4)15-11-8-7-9-12(10-11)18(17)6-2;/h11-12H,5-10H2,1-4H3,(H,14,15);1H
InChIKeyKSTMFDSIKSXSRM-UHFFFAOYSA-N
MW401.36 g/mol
LogP2.21
Rot. Bonds4

About 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide

2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide (PubChem CID 109437174) has the molecular formula C13H28IN3OS and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide
PubChem CID109437174
Molecular FormulaC13H28IN3OS
Molecular Weight401.36 g/mol
Exact Mass401.10
IUPAC Name2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)N(C)C.I
InChIInChI=1S/C13H27N3OS.HI/c1-5-14-13(16(3)4)15-11-8-7-9-12(10-11)18(17)6-2;/h11-12H,5-10H2,1-4H3,(H,14,15);1H
InChIKeyKSTMFDSIKSXSRM-UHFFFAOYSA-N
XLogP2.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(cyclopentylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042908
1-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439505
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042950
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042951
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437846
1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438530
3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109440264
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109438738
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109439382

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide (CID 109437174) is 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide is CC/N=C(/NC1CCCC(S(=O)CC)C1)N(C)C.I.
What is the InChIKey of 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide?
The InChIKey is KSTMFDSIKSXSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS.HI/c1-5-14-13(16(3)4)15-11-8-7-9-12(10-11)18(17)6-2;/h11-12H,5-10H2,1-4H3,(H,14,15);1H.
What are the key properties of 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide?
2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide has a molecular weight of 401.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109437174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).