[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate

C15H12INO2S — CID 10596931

IUPAC[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=S)Nc2ccc(I)cc2)c1
InChIInChI=1S/C15H12INO2S/c1-10(18)19-14-4-2-3-11(9-14)15(20)17-13-7-5-12(16)6-8-13/h2-9H,1H3,(H,17,20)
InChIKeySYFGXXUGPDRWQC-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.00
Rot. Bonds3

About [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate

[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate (PubChem CID 10596931) has the molecular formula C15H12INO2S and a molecular weight of 397.24 g/mol. Its IUPAC name is [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate
PubChem CID10596931
Molecular FormulaC15H12INO2S
Molecular Weight397.24 g/mol
Exact Mass396.96
IUPAC Name[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=S)Nc2ccc(I)cc2)c1
InChIInChI=1S/C15H12INO2S/c1-10(18)19-14-4-2-3-11(9-14)15(20)17-13-7-5-12(16)6-8-13/h2-9H,1H3,(H,17,20)
InChIKeySYFGXXUGPDRWQC-UHFFFAOYSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamothioylphenyl) acetate
CID 97046721
[3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate
CID 10668378
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
methyl 3-acetyloxybenzoate
CID 577969
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927700
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927824
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927773
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899

Frequently Asked Questions

What is the IUPAC name of [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate?
The IUPAC name of [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate (CID 10596931) is [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate.
What is the SMILES notation for [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate?
The canonical SMILES for [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate is CC(=O)Oc1cccc(C(=S)Nc2ccc(I)cc2)c1.
What is the InChIKey of [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate?
The InChIKey is SYFGXXUGPDRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO2S/c1-10(18)19-14-4-2-3-11(9-14)15(20)17-13-7-5-12(16)6-8-13/h2-9H,1H3,(H,17,20).
What are the key properties of [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate?
[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate has a molecular weight of 397.24 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-iodophenyl)carbamothioyl]phenyl] acetate is sourced from PubChem (CID 10596931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).