1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea

C16H18ClN3O2S — CID 10545908

IUPAC1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea
SMILESCNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C16H18ClN3O2S/c1-11-4-9-15(10-12(11)2)23(22,18-3)20-16(21)19-14-7-5-13(17)6-8-14/h4-10H,1-3H3,(H2,18,19,20,21,22)
InChIKeyQUFVCQSBHRJKFG-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.15
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea

1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea (PubChem CID 10545908) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea
PubChem CID10545908
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea
SMILESCNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C16H18ClN3O2S/c1-11-4-9-15(10-12(11)2)23(22,18-3)20-16(21)19-14-7-5-13(17)6-8-14/h4-10H,1-3H3,(H2,18,19,20,21,22)
InChIKeyQUFVCQSBHRJKFG-UHFFFAOYSA-N
XLogP4.15
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Sulofenur
CID 60417
1-(4-Chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-(3,4-Dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 2242987
1-[4-Chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 60446869
N-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonyl]hydrazinecarboxamide
CID 381837
1-[Amino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
CID 9818654
1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
CID 10760272
5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 46232781
LY 181984
CID 160725
1-(4-Chlorophenyl)-3-[methylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]urea
CID 10640711
1-(4-Chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145584
N-(3,4-dichlorophenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 2402359

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea (CID 10545908) is 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea is CNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea?
The InChIKey is QUFVCQSBHRJKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-11-4-9-15(10-12(11)2)23(22,18-3)20-16(21)19-14-7-5-13(17)6-8-14/h4-10H,1-3H3,(H2,18,19,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea?
1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea has a molecular weight of 351.86 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)-(methylamino)-oxo-lambda6-sulfanylidene]urea is sourced from PubChem (CID 10545908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).