N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide

C14H26N2O4S — CID 108957229

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide
SMILESCCN(C(=O)C(C)(C)C(=O)NC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-6-16(11-7-8-21(19,20)9-11)13(18)14(4,5)12(17)15-10(2)3/h10-11H,6-9H2,1-5H3,(H,15,17)
InChIKeyROOXVXCVIIHOLZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.57
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide (PubChem CID 108957229) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide
PubChem CID108957229
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide
SMILESCCN(C(=O)C(C)(C)C(=O)NC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-6-16(11-7-8-21(19,20)9-11)13(18)14(4,5)12(17)15-10(2)3/h10-11H,6-9H2,1-5H3,(H,15,17)
InChIKeyROOXVXCVIIHOLZ-UHFFFAOYSA-N
XLogP0.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
CID 108965235
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732386
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915123
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide (CID 108957229) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide is CCN(C(=O)C(C)(C)C(=O)NC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide?
The InChIKey is ROOXVXCVIIHOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-6-16(11-7-8-21(19,20)9-11)13(18)14(4,5)12(17)15-10(2)3/h10-11H,6-9H2,1-5H3,(H,15,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide has a molecular weight of 318.44 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide is sourced from PubChem (CID 108957229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).