N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide

C14H20N2OS — CID 81455295

IUPACN-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide
SMILESCCc1ccc(NC(=O)C2(C)CCCS2)cc1N
InChIInChI=1S/C14H20N2OS/c1-3-10-5-6-11(9-12(10)15)16-13(17)14(2)7-4-8-18-14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,17)
InChIKeyQRSKIEYYCRIHJZ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.06
Rot. Bonds3

About N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide

N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide (PubChem CID 81455295) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide
PubChem CID81455295
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide
SMILESCCc1ccc(NC(=O)C2(C)CCCS2)cc1N
InChIInChI=1S/C14H20N2OS/c1-3-10-5-6-11(9-12(10)15)16-13(17)14(2)7-4-8-18-14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,17)
InChIKeyQRSKIEYYCRIHJZ-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide (CID 81455295) is N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide is CCc1ccc(NC(=O)C2(C)CCCS2)cc1N.
What is the InChIKey of N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide?
The InChIKey is QRSKIEYYCRIHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-10-5-6-11(9-12(10)15)16-13(17)14(2)7-4-8-18-14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide?
N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide has a molecular weight of 264.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81455295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).