1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

C18H27N3O3S — CID 111140469

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-19-17(21-16-7-12-25(22,23)13-16)20-14-18(8-10-24-11-9-18)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H2,19,20,21)
InChIKeyROWBARQQLNBVGT-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.09
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111140469) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111140469
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-19-17(21-16-7-12-25(22,23)13-16)20-14-18(8-10-24-11-9-18)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H2,19,20,21)
InChIKeyROWBARQQLNBVGT-UHFFFAOYSA-N
XLogP1.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.09
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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111141182
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111143299
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111140323
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109459067
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111142420
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111140469) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine is C/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is ROWBARQQLNBVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-19-17(21-16-7-12-25(22,23)13-16)20-14-18(8-10-24-11-9-18)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 365.50 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 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-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111140469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).