N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide

C16H22N2O4S — CID 108526829

IUPACN'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESCC(C)(C)c1ccc(NC(=O)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-16(2,3)11-4-6-12(7-5-11)17-14(19)15(20)18-13-8-9-23(21,22)10-13/h4-7,13H,8-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOUVSLDCXLUOVNV-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.23
Rot. Bonds2

About N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide

N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108526829) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108526829
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESCC(C)(C)c1ccc(NC(=O)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-16(2,3)11-4-6-12(7-5-11)17-14(19)15(20)18-13-8-9-23(21,22)10-13/h4-7,13H,8-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOUVSLDCXLUOVNV-UHFFFAOYSA-N
XLogP1.23
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
CID 94092482
2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide
CID 167799380
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110858481
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 98326732

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide (CID 108526829) is N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide is CC(C)(C)c1ccc(NC(=O)C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is OUVSLDCXLUOVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-16(2,3)11-4-6-12(7-5-11)17-14(19)15(20)18-13-8-9-23(21,22)10-13/h4-7,13H,8-10H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 338.43 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108526829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).