N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide

C11H12N2O3S — CID 21206467

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide
SMILESCc1cccc(N(N=O)C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H12N2O3S/c1-9-3-2-4-10(7-9)13(12-14)11-5-6-17(15,16)8-11/h2-7,11H,8H2,1H3
InChIKeyRXMCCQHEHOMKOO-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.79
Rot. Bonds3

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide (PubChem CID 21206467) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide
PubChem CID21206467
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide
SMILESCc1cccc(N(N=O)C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H12N2O3S/c1-9-3-2-4-10(7-9)13(12-14)11-5-6-17(15,16)8-11/h2-7,11H,8H2,1H3
InChIKeyRXMCCQHEHOMKOO-UHFFFAOYSA-N
XLogP1.79
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylnitrous amide
CID 7360469
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-(3-methylphenyl)propanamide
CID 27396519
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-(3-methylphenyl)propanamide
CID 27396518
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(3-methylphenyl)benzamide
CID 9196286
3-(3-methylphenyl)-2,3-dihydrothiophene 1,1-dioxide
CID 43841874
N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzenesulfonamide
CID 27307815
N-(3-methylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 2830164
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 40505435
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400340
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400339
2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 41236056
2-chloro-N-(3,5-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 40506147

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide (CID 21206467) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide is Cc1cccc(N(N=O)C2C=CS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide?
The InChIKey is RXMCCQHEHOMKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-9-3-2-4-10(7-9)13(12-14)11-5-6-17(15,16)8-11/h2-7,11H,8H2,1H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide has a molecular weight of 252.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methylphenyl)nitrous amide is sourced from PubChem (CID 21206467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).