1,1-bis(phenylsulfanyl)urea

C13H12N2OS2 — CID 21150907

IUPAC1,1-bis(phenylsulfanyl)urea
SMILESNC(=O)N(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C13H12N2OS2/c14-13(16)15(17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10H,(H2,14,16)
InChIKeyWRSFDYFHGGYFDR-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.78
Rot. Bonds4

About 1,1-bis(phenylsulfanyl)urea

1,1-bis(phenylsulfanyl)urea (PubChem CID 21150907) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1,1-bis(phenylsulfanyl)urea.

Molecular Properties

Compound Name1,1-bis(phenylsulfanyl)urea
PubChem CID21150907
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name1,1-bis(phenylsulfanyl)urea
SMILESNC(=O)N(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C13H12N2OS2/c14-13(16)15(17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10H,(H2,14,16)
InChIKeyWRSFDYFHGGYFDR-UHFFFAOYSA-N
XLogP3.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(phenylsulfanyl)urea?
The IUPAC name of 1,1-bis(phenylsulfanyl)urea (CID 21150907) is 1,1-bis(phenylsulfanyl)urea.
What is the SMILES notation for 1,1-bis(phenylsulfanyl)urea?
The canonical SMILES for 1,1-bis(phenylsulfanyl)urea is NC(=O)N(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,1-bis(phenylsulfanyl)urea?
The InChIKey is WRSFDYFHGGYFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c14-13(16)15(17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10H,(H2,14,16).
What are the key properties of 1,1-bis(phenylsulfanyl)urea?
1,1-bis(phenylsulfanyl)urea has a molecular weight of 276.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(phenylsulfanyl)urea is sourced from PubChem (CID 21150907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).