S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate

C14H12N2O2S2 — CID 592511

IUPACS-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate
SMILESNC(=O)Sc1ccc(-c2ccc(SC(N)=O)cc2)cc1
InChIInChI=1S/C14H12N2O2S2/c15-13(17)19-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-14(16)18/h1-8H,(H2,15,17)(H2,16,18)
InChIKeyWHTVZIFFMRQMIB-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.70
Rot. Bonds3

About S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate

S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate (PubChem CID 592511) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate.

Molecular Properties

Compound NameS-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate
PubChem CID592511
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC NameS-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate
SMILESNC(=O)Sc1ccc(-c2ccc(SC(N)=O)cc2)cc1
InChIInChI=1S/C14H12N2O2S2/c15-13(17)19-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-14(16)18/h1-8H,(H2,15,17)(H2,16,18)
InChIKeyWHTVZIFFMRQMIB-UHFFFAOYSA-N
XLogP3.70
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate?
The IUPAC name of S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate (CID 592511) is S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate.
What is the SMILES notation for S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate?
The canonical SMILES for S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate is NC(=O)Sc1ccc(-c2ccc(SC(N)=O)cc2)cc1.
What is the InChIKey of S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate?
The InChIKey is WHTVZIFFMRQMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c15-13(17)19-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-14(16)18/h1-8H,(H2,15,17)(H2,16,18).
What are the key properties of S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate?
S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate has a molecular weight of 304.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-carbamoylsulfanylphenyl)phenyl] carbamothioate is sourced from PubChem (CID 592511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).