(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate

C29H23NO2S3 — CID 46177633

IUPAC(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SC(CC(=O)c2ccc3c(c2)Sc2ccccc2O3)c2ccccc2)cc1
InChIInChI=1S/C29H23NO2S3/c1-19-11-14-22(15-12-19)30-29(33)35-27(20-7-3-2-4-8-20)18-23(31)21-13-16-25-28(17-21)34-26-10-6-5-9-24(26)32-25/h2-17,27H,18H2,1H3,(H,30,33)
InChIKeyGDFZMYKWEKDUKJ-UHFFFAOYSA-N
MW513.71 g/mol
LogP8.70
Rot. Bonds6

About (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate (PubChem CID 46177633) has the molecular formula C29H23NO2S3 and a molecular weight of 513.71 g/mol. Its IUPAC name is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate
PubChem CID46177633
Molecular FormulaC29H23NO2S3
Molecular Weight513.71 g/mol
Exact Mass513.09
IUPAC Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SC(CC(=O)c2ccc3c(c2)Sc2ccccc2O3)c2ccccc2)cc1
InChIInChI=1S/C29H23NO2S3/c1-19-11-14-22(15-12-19)30-29(33)35-27(20-7-3-2-4-8-20)18-23(31)21-13-16-25-28(17-21)34-26-10-6-5-9-24(26)32-25/h2-17,27H,18H2,1H3,(H,30,33)
InChIKeyGDFZMYKWEKDUKJ-UHFFFAOYSA-N
XLogP8.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide
CID 5472175
N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline
CID 144578307
1-[3-[2-(4-Ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-(4-methylphenyl)thiourea
CID 19300092
1-(4-Acetylphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300128
1-[4-[2-(4-Ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712981
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 38002890
N-[4-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylphenyl]acetamide
CID 38834607
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate
CID 46177549
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate
CID 46177631
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate
CID 46177632
4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 92672303

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate?
The IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate (CID 46177633) is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate.
What is the SMILES notation for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate?
The canonical SMILES for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate is Cc1ccc(NC(=S)SC(CC(=O)c2ccc3c(c2)Sc2ccccc2O3)c2ccccc2)cc1.
What is the InChIKey of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate?
The InChIKey is GDFZMYKWEKDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2S3/c1-19-11-14-22(15-12-19)30-29(33)35-27(20-7-3-2-4-8-20)18-23(31)21-13-16-25-28(17-21)34-26-10-6-5-9-24(26)32-25/h2-17,27H,18H2,1H3,(H,30,33).
What are the key properties of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate?
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate has a molecular weight of 513.71 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate is sourced from PubChem (CID 46177633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).