1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine

C16H25N3O2S — CID 111780853

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
SMILESCCc1ccc(CCN/C(=N\C)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H25N3O2S/c1-3-13-4-6-14(7-5-13)8-10-18-16(17-2)19-15-9-11-22(20,21)12-15/h4-7,15H,3,8-12H2,1-2H3,(H2,17,18,19)
InChIKeyYJKSRMZNWSHJCK-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.14
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine

1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine (PubChem CID 111780853) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
PubChem CID111780853
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
SMILESCCc1ccc(CCN/C(=N\C)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H25N3O2S/c1-3-13-4-6-14(7-5-13)8-10-18-16(17-2)19-15-9-11-22(20,21)12-15/h4-7,15H,3,8-12H2,1-2H3,(H2,17,18,19)
InChIKeyYJKSRMZNWSHJCK-UHFFFAOYSA-N
XLogP1.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.14
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111143216
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111835124
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
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-pentylguanidine
CID 111141563
3-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772397
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111141841
1-(1,1-dioxothiolan-3-yl)-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 111143680

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine (CID 111780853) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine is CCc1ccc(CCN/C(=N\C)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine?
The InChIKey is YJKSRMZNWSHJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-13-4-6-14(7-5-13)8-10-18-16(17-2)19-15-9-11-22(20,21)12-15/h4-7,15H,3,8-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine has a molecular weight of 323.46 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111780853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).