1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide

C15H24IN3O3S — CID 111141938

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(OC)c1ccccc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H23N3O3S.HI/c1-16-15(18-13-8-9-22(19,20)11-13)17-10-14(21-2)12-6-4-3-5-7-12;/h3-7,13-14H,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyMLPLJJKSUOPTLO-UHFFFAOYSA-N
MW453.35 g/mol
LogP1.34
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111141938) has the molecular formula C15H24IN3O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
PubChem CID111141938
Molecular FormulaC15H24IN3O3S
Molecular Weight453.35 g/mol
Exact Mass453.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(OC)c1ccccc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H23N3O3S.HI/c1-16-15(18-13-8-9-22(19,20)11-13)17-10-14(21-2)12-6-4-3-5-7-12;/h3-7,13-14H,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyMLPLJJKSUOPTLO-UHFFFAOYSA-N
XLogP1.34
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 51.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-[2-(diethylamino)-2-phenylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142121
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 111761058
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142103
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111141182
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141756
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142580
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142960
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141266
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide (CID 111141938) is 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(OC)c1ccccc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is MLPLJJKSUOPTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.HI/c1-16-15(18-13-8-9-22(19,20)11-13)17-10-14(21-2)12-6-4-3-5-7-12;/h3-7,13-14H,8-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 453.35 g/mol, XLogP of 1.34, 5 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)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111141938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).