N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide

C11H19NO3S2 — CID 110852968

IUPACN-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide
SMILESCN(C(=O)C1CCCSC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO3S2/c1-12(10-4-6-17(14,15)8-10)11(13)9-3-2-5-16-7-9/h9-10H,2-8H2,1H3
InChIKeyVFZIAXTXCJDPIO-UHFFFAOYSA-N
MW277.41 g/mol
LogP0.78
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide (PubChem CID 110852968) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide
PubChem CID110852968
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide
SMILESCN(C(=O)C1CCCSC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO3S2/c1-12(10-4-6-17(14,15)8-10)11(13)9-3-2-5-16-7-9/h9-10H,2-8H2,1H3
InChIKeyVFZIAXTXCJDPIO-UHFFFAOYSA-N
XLogP0.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate
CID 110754305
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
(2S)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrrolidine-2-carboxamide
CID 22691367
(2S)-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-2-carboxamide
CID 103807849
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182271
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide (CID 110852968) is N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide is CN(C(=O)C1CCCSC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide?
The InChIKey is VFZIAXTXCJDPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-12(10-4-6-17(14,15)8-10)11(13)9-3-2-5-16-7-9/h9-10H,2-8H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide has a molecular weight of 277.41 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide is sourced from PubChem (CID 110852968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).