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

C15H28IN5S — CID 111830991

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1CN(C)CCN1C.I
InChIInChI=1S/C15H27N5S.HI/c1-16-15(17-7-6-14-5-4-10-21-14)18-11-13-12-19(2)8-9-20(13)3;/h4-5,10,13H,6-9,11-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyHWADBLGAVBSNQW-UHFFFAOYSA-N
MW437.40 g/mol
LogP1.32
Rot. Bonds5

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

1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111830991) has the molecular formula C15H28IN5S and a molecular weight of 437.40 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111830991
Molecular FormulaC15H28IN5S
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1CN(C)CCN1C.I
InChIInChI=1S/C15H27N5S.HI/c1-16-15(17-7-6-14-5-4-10-21-14)18-11-13-12-19(2)8-9-20(13)3;/h4-5,10,13H,6-9,11-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyHWADBLGAVBSNQW-UHFFFAOYSA-N
XLogP1.32
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350447
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111831282
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827029
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351087
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111831222
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349253
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348815
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111497736
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111638024

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111830991) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCC1CN(C)CCN1C.I.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is HWADBLGAVBSNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S.HI/c1-16-15(17-7-6-14-5-4-10-21-14)18-11-13-12-19(2)8-9-20(13)3;/h4-5,10,13H,6-9,11-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 437.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111830991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).