1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide

C18H31IN4O2S — CID 111761058

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)NC(C)c1ccccc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-14(15-8-6-5-7-9-15)22-18(2,3)13-20-17(19-4)21-16-10-11-25(23,24)12-16;/h5-9,14,16,22H,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyHCPMBZJVHUXACS-UHFFFAOYSA-N
MW494.44 g/mol
LogP2.09
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide (PubChem CID 111761058) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
PubChem CID111761058
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)NC(C)c1ccccc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-14(15-8-6-5-7-9-15)22-18(2,3)13-20-17(19-4)21-16-10-11-25(23,24)12-16;/h5-9,14,16,22H,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyHCPMBZJVHUXACS-UHFFFAOYSA-N
XLogP2.09
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
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-cyclopropyl-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111111884
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)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140590
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111141182
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141924
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141756
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111835068
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142490

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide (CID 111761058) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide is C/N=C(\NCC(C)(C)NC(C)c1ccccc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide?
The InChIKey is HCPMBZJVHUXACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-14(15-8-6-5-7-9-15)22-18(2,3)13-20-17(19-4)21-16-10-11-25(23,24)12-16;/h5-9,14,16,22H,10-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 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-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111761058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).