2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine

C15H21Cl2N3OS — CID 111908241

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1(O)CCSC1
InChIInChI=1S/C15H21Cl2N3OS/c1-2-18-14(20-9-15(21)5-6-22-10-15)19-8-11-3-4-12(16)7-13(11)17/h3-4,7,21H,2,5-6,8-10H2,1H3,(H2,18,19,20)
InChIKeyLTSVFTVGDVOIPE-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.92
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine (PubChem CID 111908241) has the molecular formula C15H21Cl2N3OS and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
PubChem CID111908241
Molecular FormulaC15H21Cl2N3OS
Molecular Weight362.33 g/mol
Exact Mass361.08
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1(O)CCSC1
InChIInChI=1S/C15H21Cl2N3OS/c1-2-18-14(20-9-15(21)5-6-22-10-15)19-8-11-3-4-12(16)7-13(11)17/h3-4,7,21H,2,5-6,8-10H2,1H3,(H2,18,19,20)
InChIKeyLTSVFTVGDVOIPE-UHFFFAOYSA-N
XLogP2.92
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.92
H-Bond Donors ≤ 53
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

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965551
1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111908339
1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111908338
2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111782195
2-[(2,4-dichlorophenyl)methyl]-1-ethylguanidine
CID 111024875
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111835464
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
CID 109464860
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111198375
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine (CID 111908241) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC1(O)CCSC1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The InChIKey is LTSVFTVGDVOIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3OS/c1-2-18-14(20-9-15(21)5-6-22-10-15)19-8-11-3-4-12(16)7-13(11)17/h3-4,7,21H,2,5-6,8-10H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine has a molecular weight of 362.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111908241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).