N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide

C10H13NO3S3 — CID 107023421

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide
SMILESCN(C(=O)c1cc(S)cs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S3/c1-11(7-2-3-17(13,14)6-7)10(12)9-4-8(15)5-16-9/h4-5,7,15H,2-3,6H2,1H3
InChIKeyDFZBXTNKDWMHGZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.30
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide (PubChem CID 107023421) has the molecular formula C10H13NO3S3 and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide
PubChem CID107023421
Molecular FormulaC10H13NO3S3
Molecular Weight291.42 g/mol
Exact Mass291.01
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide
SMILESCN(C(=O)c1cc(S)cs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S3/c1-11(7-2-3-17(13,14)6-7)10(12)9-4-8(15)5-16-9/h4-5,7,15H,2-3,6H2,1H3
InChIKeyDFZBXTNKDWMHGZ-UHFFFAOYSA-N
XLogP1.30
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 40819551
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide
CID 79684421
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide (CID 107023421) is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide is CN(C(=O)c1cc(S)cs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide?
The InChIKey is DFZBXTNKDWMHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S3/c1-11(7-2-3-17(13,14)6-7)10(12)9-4-8(15)5-16-9/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 107023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).