1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

C18H29N3O3S — CID 111142469

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OCCC(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O3S/c1-14(2)8-10-24-17-7-5-4-6-15(17)12-20-18(19-3)21-16-9-11-25(22,23)13-16/h4-7,14,16H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyOPXJBMCUQDAHKG-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.96
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (PubChem CID 111142469) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
PubChem CID111142469
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OCCC(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O3S/c1-14(2)8-10-24-17-7-5-4-6-15(17)12-20-18(19-3)21-16-9-11-25(22,23)13-16/h4-7,14,16H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyOPXJBMCUQDAHKG-UHFFFAOYSA-N
XLogP1.96
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111827700
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142392
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111141599
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141924
1-(1,1-dioxothiolan-3-yl)-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 111761157
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
1-cyclohexyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110957364

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (CID 111142469) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1OCCC(C)C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The InChIKey is OPXJBMCUQDAHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-14(2)8-10-24-17-7-5-4-6-15(17)12-20-18(19-3)21-16-9-11-25(22,23)13-16/h4-7,14,16H,8-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine has a molecular weight of 367.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111142469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).