1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C19H31IN4O3S — CID 111142580

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)cc1)N1CCOCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-15-3-5-16(6-4-15)18(23-8-10-26-11-9-23)13-21-19(20-2)22-17-7-12-27(24,25)14-17;/h3-6,17-18H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyWWRCKMLIKPMHOM-UHFFFAOYSA-N
MW522.45 g/mol
LogP1.34
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111142580) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111142580
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)cc1)N1CCOCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-15-3-5-16(6-4-15)18(23-8-10-26-11-9-23)13-21-19(20-2)22-17-7-12-27(24,25)14-17;/h3-6,17-18H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyWWRCKMLIKPMHOM-UHFFFAOYSA-N
XLogP1.34
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111140309
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111141437
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140835
2-methyl-1-(2-methylcyclopropyl)-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111962500
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141084
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111141085
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141266
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110990423
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142797
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142106
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111142580) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(\NCC(c1ccc(C)cc1)N1CCOCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is WWRCKMLIKPMHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-15-3-5-16(6-4-15)18(23-8-10-26-11-9-23)13-21-19(20-2)22-17-7-12-27(24,25)14-17;/h3-6,17-18H,7-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111142580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).