1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C14H20ClN3O3S — CID 111835089

IUPAC1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1OC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20ClN3O3S/c1-16-14(18-12-5-6-22(19,20)9-12)17-8-10-3-4-11(15)7-13(10)21-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyGOADWTYLRYDWIW-UHFFFAOYSA-N
MW345.85 g/mol
LogP1.20
Rot. Bonds4

About 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111835089) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111835089
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1OC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20ClN3O3S/c1-16-14(18-12-5-6-22(19,20)9-12)17-8-10-3-4-11(15)7-13(10)21-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyGOADWTYLRYDWIW-UHFFFAOYSA-N
XLogP1.20
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.20
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-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111827700
1-(1,1-dioxothiolan-3-yl)-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 111761157
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111142469
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111835068
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111499219

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111835089) is 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCc1ccc(Cl)cc1OC)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is GOADWTYLRYDWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-16-14(18-12-5-6-22(19,20)9-12)17-8-10-3-4-11(15)7-13(10)21-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 345.85 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111835089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).