1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

C16H29IN4S — CID 111323449

IUPAC1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N1CCC(C)CC1)N(C)C.I
InChIInChI=1S/C16H28N4S.HI/c1-13-7-9-20(10-8-13)14(15-6-5-11-21-15)12-18-16(17-2)19(3)4;/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,17,18);1H
InChIKeyIEBXUELAWZMHAG-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.28
Rot. Bonds4

About 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111323449) has the molecular formula C16H29IN4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
PubChem CID111323449
Molecular FormulaC16H29IN4S
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N1CCC(C)CC1)N(C)C.I
InChIInChI=1S/C16H28N4S.HI/c1-13-7-9-20(10-8-13)14(15-6-5-11-21-15)12-18-16(17-2)19(3)4;/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,17,18);1H
InChIKeyIEBXUELAWZMHAG-UHFFFAOYSA-N
XLogP3.28
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]propanamide
CID 111323396
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111323441
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-prop-2-ynylguanidine
CID 111323372
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111323370
N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205687
3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737388
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969967
1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110951391

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111323449) is 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is C/N=C(/NCC(c1cccs1)N1CCC(C)CC1)N(C)C.I.
What is the InChIKey of 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The InChIKey is IEBXUELAWZMHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.HI/c1-13-7-9-20(10-8-13)14(15-6-5-11-21-15)12-18-16(17-2)19(3)4;/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,17,18);1H.
What are the key properties of 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 436.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111323449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).