[8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

C22H22ClIN4O3S — CID 87246233

IUPAC[8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)Nc3ccccc3I)CC2)C1
InChIInChI=1S/C22H22ClIN4O3S/c23-16-7-5-15(6-8-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-4-2-1-3-17(18)24/h1-8H,9-14H2,(H,25,29)(H,26,32)
InChIKeyFUDAISHUUIRBKB-UHFFFAOYSA-N
MW584.87 g/mol
LogP5.14
Rot. Bonds3

About [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

[8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246233) has the molecular formula C22H22ClIN4O3S and a molecular weight of 584.87 g/mol. Its IUPAC name is [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87246233
Molecular FormulaC22H22ClIN4O3S
Molecular Weight584.87 g/mol
Exact Mass584.01
IUPAC Name[8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)Nc3ccccc3I)CC2)C1
InChIInChI=1S/C22H22ClIN4O3S/c23-16-7-5-15(6-8-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-4-2-1-3-17(18)24/h1-8H,9-14H2,(H,25,29)(H,26,32)
InChIKeyFUDAISHUUIRBKB-UHFFFAOYSA-N
XLogP5.14
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246233) is [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)Nc3ccccc3I)CC2)C1.
What is the InChIKey of [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is FUDAISHUUIRBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClIN4O3S/c23-16-7-5-15(6-8-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-4-2-1-3-17(18)24/h1-8H,9-14H2,(H,25,29)(H,26,32).
What are the key properties of [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 584.87 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).