1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H25IN4S — CID 111257510

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCc1cccs1.I
InChIInChI=1S/C17H24N4S.HI/c1-18-17(20-12-16-5-4-10-22-16)19-11-14-6-8-15(9-7-14)13-21(2)3;/h4-10H,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRFRBKWYWLPZYQH-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.29
Rot. Bonds6

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111257510) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111257510
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCc1cccs1.I
InChIInChI=1S/C17H24N4S.HI/c1-18-17(20-12-16-5-4-10-22-16)19-11-14-6-8-15(9-7-14)13-21(2)3;/h4-10H,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRFRBKWYWLPZYQH-UHFFFAOYSA-N
XLogP3.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.29
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-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257502
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582574
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
methyl 4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162312
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258280
N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111259110
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258900
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260135
N-[4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111259467
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119131183

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111257510) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(CN(C)C)cc1)NCc1cccs1.I.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is RFRBKWYWLPZYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-18-17(20-12-16-5-4-10-22-16)19-11-14-6-8-15(9-7-14)13-21(2)3;/h4-10H,11-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111257510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).