N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide

C14H18N2O2S — CID 62301919

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)C2CCCCO2)cc1
InChIInChI=1S/C14H18N2O2S/c15-13(19)9-10-4-6-11(7-5-10)16-14(17)12-3-1-2-8-18-12/h4-7,12H,1-3,8-9H2,(H2,15,19)(H,16,17)
InChIKeyXKGWGKWSRGLJQU-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.02
Rot. Bonds4

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide (PubChem CID 62301919) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide
PubChem CID62301919
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)C2CCCCO2)cc1
InChIInChI=1S/C14H18N2O2S/c15-13(19)9-10-4-6-11(7-5-10)16-14(17)12-3-1-2-8-18-12/h4-7,12H,1-3,8-9H2,(H2,15,19)(H,16,17)
InChIKeyXKGWGKWSRGLJQU-UHFFFAOYSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]oxane-2-carboxamide
CID 62214191
N-[4-(2-hydroxyethyl)phenyl]oxane-2-carboxamide
CID 62212827
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]oxolane-2-carboxamide
CID 131950649
3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
CID 115339436
N-[4-(ethylaminomethyl)phenyl]oxane-2-carboxamide
CID 106910070
N-[4-(bromomethyl)phenyl]oxolane-2-carboxamide
CID 114310850
N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]oxolane-2-carboxamide
CID 110353088
N-[4-(4-aminobutyl)phenyl]oxolane-2-carboxamide
CID 82260089
N-(4-tert-butylphenyl)oxane-2-carboxamide
CID 110858471
N-phenyloxolane-2-carboxamide
CID 3453643
N-[4-(piperidin-4-ylmethyl)phenyl]oxolane-2-carboxamide
CID 82260254
N-(3-amino-3-sulfanylidenepropyl)oxane-2-carboxamide
CID 62667262

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide (CID 62301919) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide is NC(=S)Cc1ccc(NC(=O)C2CCCCO2)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide?
The InChIKey is XKGWGKWSRGLJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-13(19)9-10-4-6-11(7-5-10)16-14(17)12-3-1-2-8-18-12/h4-7,12H,1-3,8-9H2,(H2,15,19)(H,16,17).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]oxane-2-carboxamide is sourced from PubChem (CID 62301919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).