1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C16H33N3O3S — CID 111714650

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H33N3O3S/c1-4-17-16(18-10-14(5-7-20)9-13(2)3)19-11-15-6-8-23(21,22)12-15/h13-15,20H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyVCGXYYFFZOMOBE-UHFFFAOYSA-N
MW347.53 g/mol
LogP1.02
Rot. Bonds9

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111714650) has the molecular formula C16H33N3O3S and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111714650
Molecular FormulaC16H33N3O3S
Molecular Weight347.53 g/mol
Exact Mass347.22
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H33N3O3S/c1-4-17-16(18-10-14(5-7-20)9-13(2)3)19-11-15-6-8-23(21,22)12-15/h13-15,20H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyVCGXYYFFZOMOBE-UHFFFAOYSA-N
XLogP1.02
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 51.02
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'}

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178445
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111714646
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111715276
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715718
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111680239
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494352
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(4-methylcyclohexyl)guanidine
CID 111789890
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111546712
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-prop-2-ynylguanidine
CID 111715430
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111714650) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is VCGXYYFFZOMOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3S/c1-4-17-16(18-10-14(5-7-20)9-13(2)3)19-11-15-6-8-23(21,22)12-15/h13-15,20H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 347.53 g/mol, XLogP of 1.02, 9 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)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111714650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).