1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine

C15H23ClN4O2S — CID 111305473

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN4O2S/c1-17-15(18-7-9-20-8-4-10-23(20,21)22)19(2)12-13-5-3-6-14(16)11-13/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,17,18)
InChIKeyIMXZKEXIWOIMHB-UHFFFAOYSA-N
MW358.90 g/mol
LogP1.38
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine

1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111305473) has the molecular formula C15H23ClN4O2S and a molecular weight of 358.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111305473
Molecular FormulaC15H23ClN4O2S
Molecular Weight358.90 g/mol
Exact Mass358.12
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN4O2S/c1-17-15(18-7-9-20-8-4-10-23(20,21)22)19(2)12-13-5-3-6-14(16)11-13/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,17,18)
InChIKeyIMXZKEXIWOIMHB-UHFFFAOYSA-N
XLogP1.38
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 51.38
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

1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
CID 111306399
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111305509
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111640468
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylimidazol-1-yl)ethyl]guanidine
CID 119132022
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514959
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111305883
3-chloro-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]aniline
CID 62566005
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine (CID 111305473) is 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine is C/N=C(\NCCN1CCCS1(=O)=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is IMXZKEXIWOIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2S/c1-17-15(18-7-9-20-8-4-10-23(20,21)22)19(2)12-13-5-3-6-14(16)11-13/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine?
1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 358.90 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111305473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).