[2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

C14H16N2O4S2 — CID 73356645

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESCOc1ccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)cc1
InChIInChI=1S/C14H16N2O4S2/c1-19-10-4-2-9(3-5-10)15-12(17)8-22-14(21)16-11-6-7-20-13(11)18/h2-5,11H,6-8H2,1H3,(H,15,17)(H,16,21)/t11-/m0/s1
InChIKeyHNIJYJONEMOCKW-NSHDSACASA-N
MW340.43 g/mol
LogP1.56
Rot. Bonds5

About [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

[2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (PubChem CID 73356645) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
PubChem CID73356645
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESCOc1ccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)cc1
InChIInChI=1S/C14H16N2O4S2/c1-19-10-4-2-9(3-5-10)15-12(17)8-22-14(21)16-11-6-7-20-13(11)18/h2-5,11H,6-8H2,1H3,(H,15,17)(H,16,21)/t11-/m0/s1
InChIKeyHNIJYJONEMOCKW-NSHDSACASA-N
XLogP1.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-(3-methoxyphenyl)-2-[(2-oxooxolan-3-yl)amino]acetamide
CID 43825760
2-(4-aminophenyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3846730
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
CID 71714092
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
N-(4-methoxyphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78305586
2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 122278381
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 106671846

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (CID 73356645) is [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is COc1ccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The InChIKey is HNIJYJONEMOCKW-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-19-10-4-2-9(3-5-10)15-12(17)8-22-14(21)16-11-6-7-20-13(11)18/h2-5,11H,6-8H2,1H3,(H,15,17)(H,16,21)/t11-/m0/s1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
[2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate has a molecular weight of 340.43 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is sourced from PubChem (CID 73356645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).