S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate

C16H14N2O3S — CID 2371904

IUPACS-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
SMILESNC(=O)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O3S/c17-15(20)11-6-8-13(9-7-11)18-14(19)10-22-16(21)12-4-2-1-3-5-12/h1-9H,10H2,(H2,17,20)(H,18,19)
InChIKeyNZKHLTUDNWTASG-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.30
Rot. Bonds5

About S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate

S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate (PubChem CID 2371904) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
PubChem CID2371904
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameS-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
SMILESNC(=O)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O3S/c17-15(20)11-6-8-13(9-7-11)18-14(19)10-22-16(21)12-4-2-1-3-5-12/h1-9H,10H2,(H2,17,20)(H,18,19)
InChIKeyNZKHLTUDNWTASG-UHFFFAOYSA-N
XLogP2.30
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(naphthalen-2-ylamino)-2-oxoethyl] benzenecarbothioate
CID 2343098
4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9441934
4-[[2-[(1S)-1-phenylethyl]sulfanylacetyl]amino]benzamide
CID 7509866
4-[[2-[(E)-3-phenylprop-2-enyl]sulfanylacetyl]amino]benzamide
CID 7509862
4-(3-phenylpropanoylamino)benzamide
CID 675903
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
benzamide;phenylurea
CID 143432016
benzamide;hydron
CID 68819060
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
4-(4-benzamidobutanoylamino)benzamide
CID 29374160
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate (CID 2371904) is S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate is NC(=O)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1.
What is the InChIKey of S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate?
The InChIKey is NZKHLTUDNWTASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c17-15(20)11-6-8-13(9-7-11)18-14(19)10-22-16(21)12-4-2-1-3-5-12/h1-9H,10H2,(H2,17,20)(H,18,19).
What are the key properties of S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate?
S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate has a molecular weight of 314.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 2371904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).