1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea

C16H18ClN3O2S — CID 10712936

IUPAC1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
SMILESCc1cc(S(N)(=O)=NC(=O)Nc2ccc(Cl)cc2)cc(C)c1C
InChIInChI=1S/C16H18ClN3O2S/c1-10-8-15(9-11(2)12(10)3)23(18,22)20-16(21)19-14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H3,18,19,20,21,22)
InChIKeyBTCCJSNEWMLWOE-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.20
Rot. Bonds2

About 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea

1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea (PubChem CID 10712936) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
PubChem CID10712936
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
SMILESCc1cc(S(N)(=O)=NC(=O)Nc2ccc(Cl)cc2)cc(C)c1C
InChIInChI=1S/C16H18ClN3O2S/c1-10-8-15(9-11(2)12(10)3)23(18,22)20-16(21)19-14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H3,18,19,20,21,22)
InChIKeyBTCCJSNEWMLWOE-UHFFFAOYSA-N
XLogP4.20
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea (CID 10712936) is 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea is Cc1cc(S(N)(=O)=NC(=O)Nc2ccc(Cl)cc2)cc(C)c1C.
What is the InChIKey of 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
The InChIKey is BTCCJSNEWMLWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-10-8-15(9-11(2)12(10)3)23(18,22)20-16(21)19-14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H3,18,19,20,21,22).
What are the key properties of 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea has a molecular weight of 351.86 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-oxo-(3,4,5-trimethylphenyl)-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 10712936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).