1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea

C16H16ClN3O2S — CID 10760272

IUPAC1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea
SMILESNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H16ClN3O2S/c17-13-5-7-14(8-6-13)19-16(21)20-23(18,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H3,18,19,20,21,22)
InChIKeySQXXZXLAWLJQLV-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.76
Rot. Bonds2

About 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea

1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea (PubChem CID 10760272) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea
PubChem CID10760272
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea
SMILESNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H16ClN3O2S/c17-13-5-7-14(8-6-13)19-16(21)20-23(18,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H3,18,19,20,21,22)
InChIKeySQXXZXLAWLJQLV-UHFFFAOYSA-N
XLogP3.76
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea (CID 10760272) is 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea is NS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea?
The InChIKey is SQXXZXLAWLJQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-13-5-7-14(8-6-13)19-16(21)20-23(18,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H3,18,19,20,21,22).
What are the key properties of 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea?
1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea has a molecular weight of 349.84 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2,3-dihydro-1H-inden-5-yl)-oxo-λ6-sulfanylidene]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 10760272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).