1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium

C21H25N2O3S+ — CID 163789145

IUPAC1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium
SMILESCc1oc(/[S+]=N/C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(C)(C)O
InChIInChI=1S/C21H24N2O3S/c1-12-17(21(2,3)25)11-18(26-12)27-23-20(24)22-19-15-8-4-6-13(15)10-14-7-5-9-16(14)19/h10-11,25H,4-9H2,1-3H3/p+1
InChIKeyMVEBUQZECFQBFY-UHFFFAOYSA-O
MW385.51 g/mol
LogP4.65
Rot. Bonds3

About 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium

1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium (PubChem CID 163789145) has the molecular formula C21H25N2O3S+ and a molecular weight of 385.51 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium
PubChem CID163789145
Molecular FormulaC21H25N2O3S+
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium
SMILESCc1oc(/[S+]=N/C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(C)(C)O
InChIInChI=1S/C21H24N2O3S/c1-12-17(21(2,3)25)11-18(26-12)27-23-20(24)22-19-15-8-4-6-13(15)10-14-7-5-9-16(14)19/h10-11,25H,4-9H2,1-3H3/p+1
InChIKeyMVEBUQZECFQBFY-UHFFFAOYSA-O
XLogP4.65
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl)urea
CID 134258190
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453321
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
(1E)-1-[dimethylamino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142522894
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-(4-tert-butyl-5-methylfuran-2-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348325
1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610710
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154662170
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(6-methylpyrazin-2-yl)sulfonylurea
CID 137404473

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium?
The IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium (CID 163789145) is 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium.
What is the SMILES notation for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium?
The canonical SMILES for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium is Cc1oc(/[S+]=N/C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(C)(C)O.
What is the InChIKey of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium?
The InChIKey is MVEBUQZECFQBFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O3S/c1-12-17(21(2,3)25)11-18(26-12)27-23-20(24)22-19-15-8-4-6-13(15)10-14-7-5-9-16(14)19/h10-11,25H,4-9H2,1-3H3/p+1.
What are the key properties of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium?
1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium has a molecular weight of 385.51 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium is sourced from PubChem (CID 163789145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).