1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H31IN4S — CID 111940452

IUPAC1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C17H30N4S.HI/c1-14-6-5-8-17(10-14,21(3)4)13-20-16(18-2)19-11-15-7-9-22-12-15;/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyFOOFPJWEPMQQMW-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.54
Rot. Bonds5

About 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940452) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940452
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C17H30N4S.HI/c1-14-6-5-8-17(10-14,21(3)4)13-20-16(18-2)19-11-15-7-9-22-12-15;/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyFOOFPJWEPMQQMW-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 119150879
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553594
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955351
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431211
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608023
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410047
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940680
N,N,3-trimethyl-1-[(1-thiophen-3-ylethylamino)methyl]cyclohexan-1-amine
CID 55032865
1-cyclopentyl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110989877
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940994
1-(1-cyclopropylpyrrolidin-3-yl)-3-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylguanidine;hydroiodide
CID 119150208
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940452) is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCC1(N(C)C)CCCC(C)C1.I.
What is the InChIKey of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is FOOFPJWEPMQQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-14-6-5-8-17(10-14,21(3)4)13-20-16(18-2)19-11-15-7-9-22-12-15;/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).