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

C23H31N3O3S — CID 167348325

IUPAC1-[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
SMILESCc1oc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4C)CCC3)cc1C(C)(C)C
InChIInChI=1S/C23H31N3O3S/c1-13-9-10-17-18(13)11-15-7-6-8-16(15)21(17)25-22(27)26-30(24,28)20-12-19(14(2)29-20)23(3,4)5/h11-13H,6-10H2,1-5H3,(H3,24,25,26,27,28)
InChIKeyMORXLSNLVJINOA-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.36
Rot. Bonds2

About 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

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 (PubChem CID 167348325) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167348325
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-[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
SMILESCc1oc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4C)CCC3)cc1C(C)(C)C
InChIInChI=1S/C23H31N3O3S/c1-13-9-10-17-18(13)11-15-7-6-8-16(15)21(17)25-22(27)26-30(24,28)20-12-19(14(2)29-20)23(3,4)5/h11-13H,6-10H2,1-5H3,(H3,24,25,26,27,28)
InChIKeyMORXLSNLVJINOA-UHFFFAOYSA-N
XLogP5.36
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[S-amino-N-[(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
CID 146611032
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-(3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370310
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(6-cyclopropyl-5-methyl-2,3-dihydro-1H-inden-4-yl)urea
CID 146610747
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
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-[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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 156755512
1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610930
1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea
CID 146611153
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-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146611267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4C)CCC3)cc1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MORXLSNLVJINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-13-9-10-17-18(13)11-15-7-6-8-16(15)21(17)25-22(27)26-30(24,28)20-12-19(14(2)29-20)23(3,4)5/h11-13H,6-10H2,1-5H3,(H3,24,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 429.59 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167348325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).