1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine

C17H26ClN3O2S — CID 119139947

IUPAC1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\CC1CCS(=O)(=O)C1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H26ClN3O2S/c1-13(2)20-17(19-10-15-7-8-24(22,23)12-15)21(3)11-14-5-4-6-16(18)9-14/h4-6,9,13,15H,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeyYKIPKKZUAAWFIT-UHFFFAOYSA-N
MW371.93 g/mol
LogP2.56
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine

1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine (PubChem CID 119139947) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
PubChem CID119139947
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\CC1CCS(=O)(=O)C1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H26ClN3O2S/c1-13(2)20-17(19-10-15-7-8-24(22,23)12-15)21(3)11-14-5-4-6-16(18)9-14/h4-6,9,13,15H,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeyYKIPKKZUAAWFIT-UHFFFAOYSA-N
XLogP2.56
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 52.56
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-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 78813337
1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119139295
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111275319
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111305876
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119139952
1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119142032
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine (CID 119139947) is 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine is CC(C)N/C(=N\CC1CCS(=O)(=O)C1)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine?
The InChIKey is YKIPKKZUAAWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2S/c1-13(2)20-17(19-10-15-7-8-24(22,23)12-15)21(3)11-14-5-4-6-16(18)9-14/h4-6,9,13,15H,7-8,10-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine?
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine has a molecular weight of 371.93 g/mol, XLogP of 2.56, 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]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 119139947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).