1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea

C25H23N3O3S — CID 71488467

IUPAC1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=S)Nc1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-14(2)15-11-12-17-20(13-15)31-25(30)18-9-6-10-19(26)21(18)22(29)24(17,25)28-23(32)27-16-7-4-3-5-8-16/h3-14,30H,26H2,1-2H3,(H2,27,28,32)
InChIKeyXAJBJSNPRVGNGW-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.01
Rot. Bonds3

About 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea

1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea (PubChem CID 71488467) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea
PubChem CID71488467
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=S)Nc1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-14(2)15-11-12-17-20(13-15)31-25(30)18-9-6-10-19(26)21(18)22(29)24(17,25)28-23(32)27-16-7-4-3-5-8-16/h3-14,30H,26H2,1-2H3,(H2,27,28,32)
InChIKeyXAJBJSNPRVGNGW-UHFFFAOYSA-N
XLogP4.01
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-methoxybenzamide
CID 86716930
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide
CID 71487807
[(4bR,9bR)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamic acid
CID 166790261
methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208
N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
CID 172566174
N-[(4bR,9bR)-1-amino-7-[(1R)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide;N-[(4bS,9bS)-1-amino-7-[(1R)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide
CID 161063362
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide
CID 71488468
1-amino-9b-hydroxy-4b-methoxy-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 138660555
1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
CID 90097606
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
CID 86716990
tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 156895606

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea?
The IUPAC name of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea (CID 71488467) is 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea?
The canonical SMILES for 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea is CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea?
The InChIKey is XAJBJSNPRVGNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-14(2)15-11-12-17-20(13-15)31-25(30)18-9-6-10-19(26)21(18)22(29)24(17,25)28-23(32)27-16-7-4-3-5-8-16/h3-14,30H,26H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea?
1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea has a molecular weight of 445.54 g/mol, XLogP of 4.01, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea is sourced from PubChem (CID 71488467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).