[2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

C15H17N3O5S2 — CID 171349734

IUPAC[2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESCOc1ccccc1NC(=O)NC(=O)CSC(=S)N[C@H]1CCOC1=O
InChIInChI=1S/C15H17N3O5S2/c1-22-11-5-3-2-4-9(11)16-14(21)18-12(19)8-25-15(24)17-10-6-7-23-13(10)20/h2-5,10H,6-8H2,1H3,(H,17,24)(H2,16,18,19,21)/t10-/m0/s1
InChIKeyNJXGGQIRVKYVOO-JTQLQIEISA-N
MW383.45 g/mol
LogP1.27
Rot. Bonds5

About [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

[2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (PubChem CID 171349734) has the molecular formula C15H17N3O5S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
PubChem CID171349734
Molecular FormulaC15H17N3O5S2
Molecular Weight383.45 g/mol
Exact Mass383.06
IUPAC Name[2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESCOc1ccccc1NC(=O)NC(=O)CSC(=S)N[C@H]1CCOC1=O
InChIInChI=1S/C15H17N3O5S2/c1-22-11-5-3-2-4-9(11)16-14(21)18-12(19)8-25-15(24)17-10-6-7-23-13(10)20/h2-5,10H,6-8H2,1H3,(H,17,24)(H2,16,18,19,21)/t10-/m0/s1
InChIKeyNJXGGQIRVKYVOO-JTQLQIEISA-N
XLogP1.27
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 73356645
S-[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
CID 71714092
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046
5-[(2-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931546
[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029443
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
1-(2-methoxyphenyl)-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 40636375
1-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 98305396
1-(2-methoxyphenyl)-3-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea
CID 54216008
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711
[(3R)-2-oxooxolan-3-yl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 7634049

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The IUPAC name of [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (CID 171349734) is [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.
What is the SMILES notation for [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The canonical SMILES for [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is COc1ccccc1NC(=O)NC(=O)CSC(=S)N[C@H]1CCOC1=O.
What is the InChIKey of [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The InChIKey is NJXGGQIRVKYVOO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N3O5S2/c1-22-11-5-3-2-4-9(11)16-14(21)18-12(19)8-25-15(24)17-10-6-7-23-13(10)20/h2-5,10H,6-8H2,1H3,(H,17,24)(H2,16,18,19,21)/t10-/m0/s1.
What are the key properties of [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
[2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate has a molecular weight of 383.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)carbamoylamino]-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is sourced from PubChem (CID 171349734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).