N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C12H15NO3S — CID 2948221

IUPACN-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCCOc1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO3S/c1-2-16-12-5-3-10(4-6-12)13-11-7-8-17(14,15)9-11/h3-8,11,13H,2,9H2,1H3
InChIKeyWKRPRTLRGCCUJW-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.81
Rot. Bonds4

About N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 2948221) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID2948221
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCCOc1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO3S/c1-2-16-12-5-3-10(4-6-12)13-11-7-8-17(14,15)9-11/h3-8,11,13H,2,9H2,1H3
InChIKeyWKRPRTLRGCCUJW-UHFFFAOYSA-N
XLogP1.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Cyanoethyl-4-phenetidine
CID 152647
4-ethoxy-N-ethylaniline
CID 586036
4-[(4-Methoxyphenyl)amino]-3-[benzylamino]thiolane-1,1-dione
CID 2929743
2-(acetylamino)-N-(4-methoxyphenyl)-4-(methylsulfonyl)butanamide
CID 3236464
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-ethoxyphenyl)butanamide
CID 3245887
N-(1,1-dioxidotetrahydro-3-thienyl)-N'-(4-ethoxyphenyl)urea
CID 6462809
1-(1,1-Dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 2906209
2-(4-Anilinophenoxy)ethyl thiocyanate
CID 10989334
Thiocarbamic acid (4-ethoxy-phenylcarbamoyl)-methyl ester
CID 649321
(R)-2-Amino-3-(4-phenoxy-phenylamino)-propane-1-thiol
CID 44276870
Aniline, p-butoxy-N-methyl-
CID 31989
Isothiazolidine, 2-(p-methoxyphenyl)-, 1,1-dioxide
CID 52614

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 2948221) is N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is CCOc1ccc(NC2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is WKRPRTLRGCCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-16-12-5-3-10(4-6-12)13-11-7-8-17(14,15)9-11/h3-8,11,13H,2,9H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 253.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 2948221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).