1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C16H25ClIN3O2S — CID 111140590

IUPAC1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24ClN3O2S.HI/c1-16(2,12-5-4-6-13(17)9-12)11-19-15(18-3)20-14-7-8-23(21,22)10-14;/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyIGHFVYYZCQDDFP-UHFFFAOYSA-N
MW485.82 g/mol
LogP2.59
Rot. Bonds4

About 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111140590) has the molecular formula C16H25ClIN3O2S and a molecular weight of 485.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111140590
Molecular FormulaC16H25ClIN3O2S
Molecular Weight485.82 g/mol
Exact Mass485.04
IUPAC Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24ClN3O2S.HI/c1-16(2,12-5-4-6-13(17)9-12)11-19-15(18-3)20-14-7-8-23(21,22)10-14;/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyIGHFVYYZCQDDFP-UHFFFAOYSA-N
XLogP2.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.82
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143237
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
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111868661
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)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 111761058
1-cyclopropyl-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 110933882
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472332
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111140590) is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)(C)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is IGHFVYYZCQDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2S.HI/c1-16(2,12-5-4-6-13(17)9-12)11-19-15(18-3)20-14-7-8-23(21,22)10-14;/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 485.82 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111140590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).