1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C18H27IN4OS — CID 111250734

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C18H26N4OS.HI/c1-19-18(20-12-14-7-5-8-15(11-14)23-4)21-13-16(22(2)3)17-9-6-10-24-17;/h5-11,16H,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyPTGKLTLBOSDMMA-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.34
Rot. Bonds7

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111250734) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111250734
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C18H26N4OS.HI/c1-19-18(20-12-14-7-5-8-15(11-14)23-4)21-13-16(22(2)3)17-9-6-10-24-17;/h5-11,16H,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyPTGKLTLBOSDMMA-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.34
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

1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250534
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674283
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176579
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709512
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012357
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244979
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394566
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 2477457
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876235
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111250734) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccc(OC)c1)NCC(c1cccs1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PTGKLTLBOSDMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-19-18(20-12-14-7-5-8-15(11-14)23-4)21-13-16(22(2)3)17-9-6-10-24-17;/h5-11,16H,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111250734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).