S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate

C20H17NO2S — CID 71413210

IUPACS-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate
SMILESCSC(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H17NO2S/c1-24-20(22)21-17-9-13-19(14-10-17)23-18-11-7-16(8-12-18)15-5-3-2-4-6-15/h2-14H,1H3,(H,21,22)
InChIKeyGZQDIMIJQXADKC-UHFFFAOYSA-N
MW335.43 g/mol
LogP6.04
Rot. Bonds4

About S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate

S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate (PubChem CID 71413210) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate
PubChem CID71413210
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC NameS-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate
SMILESCSC(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H17NO2S/c1-24-20(22)21-17-9-13-19(14-10-17)23-18-11-7-16(8-12-18)15-5-3-2-4-6-15/h2-14H,1H3,(H,21,22)
InChIKeyGZQDIMIJQXADKC-UHFFFAOYSA-N
XLogP6.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate
CID 12806991
4-phenyl-N-[4-[4-[2-[4-[4-[(4-phenylbenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
CID 19577181
N-(4-phenylphenyl)acetamide
CID 19998
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829
2-oxo-N-(4-phenoxyphenyl)propanamide
CID 115175317
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
phenoxybenzene;N-phenylacetamide
CID 174350344
2-phenoxy-N-(4-phenylphenyl)benzamide
CID 7926007
N-(4-acetamidophenyl)-4-phenoxybenzamide
CID 16651566

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate?
The IUPAC name of S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate (CID 71413210) is S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate is CSC(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate?
The InChIKey is GZQDIMIJQXADKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2S/c1-24-20(22)21-17-9-13-19(14-10-17)23-18-11-7-16(8-12-18)15-5-3-2-4-6-15/h2-14H,1H3,(H,21,22).
What are the key properties of S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate?
S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate has a molecular weight of 335.43 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate is sourced from PubChem (CID 71413210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).