1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea

C17H25N3O2S — CID 153403844

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
SMILESCOCCN(C)SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C17H25N3O2S/c1-20(9-10-22-2)23-19-17(21)18-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11H,3-10H2,1-2H3,(H2,18,19,21)
InChIKeyRIBMUQFMJZDXGU-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.93
Rot. Bonds6

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea (PubChem CID 153403844) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
PubChem CID153403844
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
SMILESCOCCN(C)SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C17H25N3O2S/c1-20(9-10-22-2)23-19-17(21)18-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11H,3-10H2,1-2H3,(H2,18,19,21)
InChIKeyRIBMUQFMJZDXGU-UHFFFAOYSA-N
XLogP2.93
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea with MolForge

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Related Compounds

1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
CID 175947056
CID 175947056
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 137499616
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394313
1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394415
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403786
CID 175743982
CID 175743982
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513193

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea (CID 153403844) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea is COCCN(C)SNC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea?
The InChIKey is RIBMUQFMJZDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-20(9-10-22-2)23-19-17(21)18-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11H,3-10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea has a molecular weight of 335.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea is sourced from PubChem (CID 153403844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).