(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

C22H29N3O2S2 — CID 142522894

IUPAC(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
SMILESCN(C)/S(=N/C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(C(C)(C)O)cs1
InChIInChI=1S/C22H29N3O2S2/c1-22(2,27)16-12-19(28-13-16)29(25(3)4)24-21(26)23-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h11-13,27H,5-10H2,1-4H3,(H,23,26)
InChIKeyBJSJAWHQQZSSTP-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.82
Rot. Bonds4

About (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

(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 (PubChem CID 142522894) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142522894
Molecular FormulaC22H29N3O2S2
Molecular Weight431.63 g/mol
Exact Mass431.17
IUPAC Name(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
SMILESCN(C)/S(=N/C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(C(C)(C)O)cs1
InChIInChI=1S/C22H29N3O2S2/c1-22(2,27)16-12-19(28-13-16)29(25(3)4)24-21(26)23-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h11-13,27H,5-10H2,1-4H3,(H,23,26)
InChIKeyBJSJAWHQQZSSTP-UHFFFAOYSA-N
XLogP4.82
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
CID 154662052
(1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146618594
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-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;sulfane
CID 161368577
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea;sulfane
CID 160816673
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylimino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfanium
CID 163789145
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
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-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
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-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 155023441

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)/S(=N/C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc(C(C)(C)O)cs1.
What is the InChIKey of (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?
The InChIKey is BJSJAWHQQZSSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S2/c1-22(2,27)16-12-19(28-13-16)29(25(3)4)24-21(26)23-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h11-13,27H,5-10H2,1-4H3,(H,23,26).
What are the key properties of (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?
(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 has a molecular weight of 431.63 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142522894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).