2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine

C18H26ClN3O2S — CID 119148761

IUPAC2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESO=S1(=O)CCC(CN/C(=N\Cc2cccc(Cl)c2)NC2CCCC2)C1
InChIInChI=1S/C18H26ClN3O2S/c19-16-5-3-4-14(10-16)11-20-18(22-17-6-1-2-7-17)21-12-15-8-9-25(23,24)13-15/h3-5,10,15,17H,1-2,6-9,11-13H2,(H2,20,21,22)
InChIKeyGPACUFSDCHHQCX-UHFFFAOYSA-N
MW383.95 g/mol
LogP2.75
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine

2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine (PubChem CID 119148761) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
PubChem CID119148761
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC Name2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESO=S1(=O)CCC(CN/C(=N\Cc2cccc(Cl)c2)NC2CCCC2)C1
InChIInChI=1S/C18H26ClN3O2S/c19-16-5-3-4-14(10-16)11-20-18(22-17-6-1-2-7-17)21-12-15-8-9-25(23,24)13-15/h3-5,10,15,17H,1-2,6-9,11-13H2,(H2,20,21,22)
InChIKeyGPACUFSDCHHQCX-UHFFFAOYSA-N
XLogP2.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 52.75
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'}

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Related Compounds

1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 119148764
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 119139258
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148888
1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 119150873
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
CID 119115695
2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119139892
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111639998
O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566946
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine (CID 119148761) is 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine is O=S1(=O)CCC(CN/C(=N\Cc2cccc(Cl)c2)NC2CCCC2)C1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The InChIKey is GPACUFSDCHHQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2S/c19-16-5-3-4-14(10-16)11-20-18(22-17-6-1-2-7-17)21-12-15-8-9-25(23,24)13-15/h3-5,10,15,17H,1-2,6-9,11-13H2,(H2,20,21,22).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine has a molecular weight of 383.95 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 119148761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).