1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea

C17H27N3O2S — CID 154660331

IUPAC1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea
SMILESCCc1cc2c(c(NC(=O)N=S(C)(=O)N(C)C)c1CC)CCC2
InChIInChI=1S/C17H27N3O2S/c1-6-12-11-13-9-8-10-15(13)16(14(12)7-2)18-17(21)19-23(5,22)20(3)4/h11H,6-10H2,1-5H3,(H,18,21)
InChIKeyWZYRNDNNMAICLD-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.41
Rot. Bonds4

About 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea

1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea (PubChem CID 154660331) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea.

Molecular Properties

Compound Name1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea
PubChem CID154660331
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea
SMILESCCc1cc2c(c(NC(=O)N=S(C)(=O)N(C)C)c1CC)CCC2
InChIInChI=1S/C17H27N3O2S/c1-6-12-11-13-9-8-10-15(13)16(14(12)7-2)18-17(21)19-23(5,22)20(3)4/h11H,6-10H2,1-5H3,(H,18,21)
InChIKeyWZYRNDNNMAICLD-UHFFFAOYSA-N
XLogP3.41
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-1,1-dimethylurea
CID 171086952
1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-[methyl(phenyl)sulfamoyl]urea
CID 145352517
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(1,3-dioxothiazepan-1-ylidene)urea
CID 170004338
1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453124
1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348310
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610658
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146612068
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea?
The IUPAC name of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea (CID 154660331) is 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea.
What is the SMILES notation for 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea?
The canonical SMILES for 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea is CCc1cc2c(c(NC(=O)N=S(C)(=O)N(C)C)c1CC)CCC2.
What is the InChIKey of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea?
The InChIKey is WZYRNDNNMAICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-6-12-11-13-9-8-10-15(13)16(14(12)7-2)18-17(21)19-23(5,22)20(3)4/h11H,6-10H2,1-5H3,(H,18,21).
What are the key properties of 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea?
1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea has a molecular weight of 337.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea is sourced from PubChem (CID 154660331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).