2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C16H35IN4S — CID 111343818

IUPAC2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCCC(C)C1)NCCSC.I
InChIInChI=1S/C16H34N4S.HI/c1-6-17-15(18-10-11-21-5)19-13-16(20(3)4)9-7-8-14(2)12-16;/h14H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyFJYAGQSMPVXWKH-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.03
Rot. Bonds7

About 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111343818) has the molecular formula C16H35IN4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111343818
Molecular FormulaC16H35IN4S
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCCC(C)C1)NCCSC.I
InChIInChI=1S/C16H34N4S.HI/c1-6-17-15(18-10-11-21-5)19-13-16(20(3)4)9-7-8-14(2)12-16;/h14H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyFJYAGQSMPVXWKH-UHFFFAOYSA-N
XLogP3.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-propylguanidine
CID 111228683
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138219
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973059
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712317
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141870
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022217
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]guanidine
CID 62358998
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110927467
2-(cyclopropylmethyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344940
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110939005
1-tert-butyl-2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]guanidine
CID 62361793
4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874386

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111343818) is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCCC(C)C1)NCCSC.I.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is FJYAGQSMPVXWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S.HI/c1-6-17-15(18-10-11-21-5)19-13-16(20(3)4)9-7-8-14(2)12-16;/h14H,6-13H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 442.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111343818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).