1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

C17H30N4S — CID 111256531

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CCC(C)CC1
InChIInChI=1S/C17H30N4S/c1-13-7-9-14(10-8-13)20-17(18-2)19-12-15(21(3)4)16-6-5-11-22-16/h5-6,11,13-15H,7-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyIXZDEBWXCDLBCZ-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111256531) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111256531
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CCC(C)CC1
InChIInChI=1S/C17H30N4S/c1-13-7-9-14(10-8-13)20-17(18-2)19-12-15(21(3)4)16-6-5-11-22-16/h5-6,11,13-15H,7-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyIXZDEBWXCDLBCZ-UHFFFAOYSA-N
XLogP3.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.09
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'}

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Related Compounds

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963481
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703
2-methyl-1-(4-methylcyclohexyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111256314
tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465730
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924379
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255833
1-cyclohexyl-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 30834300
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255649
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclopropyl-2-methylguanidine
CID 111549385
1-cyclopentyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 110991267
N'-cyclohexyl-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide
CID 30834974

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (CID 111256531) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is C/N=C(\NCC(c1cccs1)N(C)C)NC1CCC(C)CC1.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is IXZDEBWXCDLBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-13-7-9-14(10-8-13)20-17(18-2)19-12-15(21(3)4)16-6-5-11-22-16/h5-6,11,13-15H,7-10,12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 322.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111256531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).