S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate

C13H13FN2O4S — CID 71714092

IUPACS-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
SMILESO=C(CSC(=O)N[C@H]1CCOC1=O)Nc1ccccc1F
InChIInChI=1S/C13H13FN2O4S/c14-8-3-1-2-4-9(8)15-11(17)7-21-13(19)16-10-5-6-20-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,19)/t10-/m0/s1
InChIKeyOHESDCBAENSQGR-JTQLQIEISA-N
MW312.32 g/mol
LogP1.52
Rot. Bonds4

About S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate

S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate (PubChem CID 71714092) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate.

Molecular Properties

Compound NameS-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
PubChem CID71714092
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC NameS-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
SMILESO=C(CSC(=O)N[C@H]1CCOC1=O)Nc1ccccc1F
InChIInChI=1S/C13H13FN2O4S/c14-8-3-1-2-4-9(8)15-11(17)7-21-13(19)16-10-5-6-20-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,19)/t10-/m0/s1
InChIKeyOHESDCBAENSQGR-JTQLQIEISA-N
XLogP1.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 171349734
N-(2-fluorophenyl)-2-[(2R,3R)-2-methyloxolan-3-yl]sulfanylacetamide
CID 97326710
2-[(3S)-4-benzyl-2-oxomorpholin-3-yl]-N-(2-fluorophenyl)acetamide
CID 41475064
3-(2-hydroxyanilino)oxolan-2-one
CID 21306567
2-(4-bromophenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2194605
N-(2-fluorophenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide
CID 54923773
2-(azetidin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)acetamide
CID 66288434
N-(2-fluorophenyl)-2-iodoacetamide
CID 12611676
3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
CID 100905129
2-(cyclohexylmethylamino)-N-(2-fluorophenyl)acetamide
CID 43215446
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812585
N-(2-fluorophenyl)-3-(2-formylpiperidin-1-yl)propanamide
CID 62654769

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The IUPAC name of S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate (CID 71714092) is S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate.
What is the SMILES notation for S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The canonical SMILES for S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate is O=C(CSC(=O)N[C@H]1CCOC1=O)Nc1ccccc1F.
What is the InChIKey of S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The InChIKey is OHESDCBAENSQGR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13FN2O4S/c14-8-3-1-2-4-9(8)15-11(17)7-21-13(19)16-10-5-6-20-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,19)/t10-/m0/s1.
What are the key properties of S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate has a molecular weight of 312.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate is sourced from PubChem (CID 71714092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).