1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine

C16H24Cl2N4O2S — CID 111306399

IUPAC1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H24Cl2N4O2S/c1-3-19-16(20-7-9-22-8-4-10-25(22,23)24)21(2)12-13-5-6-14(17)15(18)11-13/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20)
InChIKeyNBYOQMFDLGSTFY-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.43
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine

1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine (PubChem CID 111306399) has the molecular formula C16H24Cl2N4O2S and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
PubChem CID111306399
Molecular FormulaC16H24Cl2N4O2S
Molecular Weight407.37 g/mol
Exact Mass406.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H24Cl2N4O2S/c1-3-19-16(20-7-9-22-8-4-10-25(22,23)24)21(2)12-13-5-6-14(17)15(18)11-13/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20)
InChIKeyNBYOQMFDLGSTFY-UHFFFAOYSA-N
XLogP2.43
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.43
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'}

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Related Compounds

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111306467
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine
CID 111305473
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111306100
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111306373
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289927
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111306047
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111306240
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111306277
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111294167

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine (CID 111306399) is 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine is CCN/C(=N\CCN1CCCS1(=O)=O)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine?
The InChIKey is NBYOQMFDLGSTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N4O2S/c1-3-19-16(20-7-9-22-8-4-10-25(22,23)24)21(2)12-13-5-6-14(17)15(18)11-13/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine?
1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine has a molecular weight of 407.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111306399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).