N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide

C15H28N2O4S — CID 108524532

IUPACN',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
SMILESCCCCN(CCCC)C(=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N2O4S/c1-4-6-9-17(10-7-5-2)15(19)14(18)16(3)13-8-11-22(20,21)12-13/h13H,4-12H2,1-3H3
InChIKeyBQZLJGJNHHDRNX-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.06
Rot. Bonds7

About N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide

N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide (PubChem CID 108524532) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide.

Molecular Properties

Compound NameN',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
PubChem CID108524532
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC NameN',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
SMILESCCCCN(CCCC)C(=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N2O4S/c1-4-6-9-17(10-7-5-2)15(19)14(18)16(3)13-8-11-22(20,21)12-13/h13H,4-12H2,1-3H3
InChIKeyBQZLJGJNHHDRNX-UHFFFAOYSA-N
XLogP1.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate
CID 3720858
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108527078
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methylsulfonyl(pentyl)amino]acetamide
CID 113153415
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 40507251
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
CID 113121639
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 54869645

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
The IUPAC name of N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide (CID 108524532) is N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide.
What is the SMILES notation for N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
The canonical SMILES for N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide is CCCCN(CCCC)C(=O)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
The InChIKey is BQZLJGJNHHDRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-4-6-9-17(10-7-5-2)15(19)14(18)16(3)13-8-11-22(20,21)12-13/h13H,4-12H2,1-3H3.
What are the key properties of N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide has a molecular weight of 332.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide is sourced from PubChem (CID 108524532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).