1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea

C21H20ClN3O2S — CID 11796026

IUPAC1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea
SMILESCc1ccc(S(=O)(=NC(=O)NCc2ccccc2)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-16-7-13-20(14-8-16)28(27,24-19-11-9-18(22)10-12-19)25-21(26)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H2,23,24,25,26,27)
InChIKeyJIMYYDMMUZTJAB-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.41
Rot. Bonds5

About 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea

1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea (PubChem CID 11796026) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea
PubChem CID11796026
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea
SMILESCc1ccc(S(=O)(=NC(=O)NCc2ccccc2)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-16-7-13-20(14-8-16)28(27,24-19-11-9-18(22)10-12-19)25-21(26)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H2,23,24,25,26,27)
InChIKeyJIMYYDMMUZTJAB-UHFFFAOYSA-N
XLogP5.41
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea?
The IUPAC name of 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea (CID 11796026) is 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea is Cc1ccc(S(=O)(=NC(=O)NCc2ccccc2)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea?
The InChIKey is JIMYYDMMUZTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-16-7-13-20(14-8-16)28(27,24-19-11-9-18(22)10-12-19)25-21(26)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea?
1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea has a molecular weight of 413.93 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 11796026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).