1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C16H31N3O3S — CID 111792370

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC1CCCOC1C(C)(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H31N3O3S/c1-16(2,3)14-12(6-5-8-22-14)10-18-15(17-4)19-13-7-9-23(20,21)11-13/h12-14H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyLLXQIQZXRCNWCF-UHFFFAOYSA-N
MW345.51 g/mol
LogP1.18
Rot. Bonds3

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111792370) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111792370
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC1CCCOC1C(C)(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H31N3O3S/c1-16(2,3)14-12(6-5-8-22-14)10-18-15(17-4)19-13-7-9-23(20,21)11-13/h12-14H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyLLXQIQZXRCNWCF-UHFFFAOYSA-N
XLogP1.18
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.18
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-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119160679
N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111623870
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
2-[[[(1,1-dioxothiolan-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893738
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111141941
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624069

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111792370) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCC1CCCOC1C(C)(C)C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is LLXQIQZXRCNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-16(2,3)14-12(6-5-8-22-14)10-18-15(17-4)19-13-7-9-23(20,21)11-13/h12-14H,5-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 345.51 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111792370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).