1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea

C33H33N5O2S — CID 71752065

IUPAC1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NC(=S)Nc1ccccc1
InChIInChI=1S/C33H33N5O2S/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(39)38(33)37-32(41)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H2,36,37,41)
InChIKeyLHZILEOAOQHFBN-UHFFFAOYSA-N
MW563.73 g/mol
LogP6.92
Rot. Bonds6

About 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea

1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea (PubChem CID 71752065) has the molecular formula C33H33N5O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea
PubChem CID71752065
Molecular FormulaC33H33N5O2S
Molecular Weight563.73 g/mol
Exact Mass563.24
IUPAC Name1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NC(=S)Nc1ccccc1
InChIInChI=1S/C33H33N5O2S/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(39)38(33)37-32(41)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H2,36,37,41)
InChIKeyLHZILEOAOQHFBN-UHFFFAOYSA-N
XLogP6.92
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea (CID 71752065) is 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea?
The InChIKey is LHZILEOAOQHFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(39)38(33)37-32(41)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H2,36,37,41).
What are the key properties of 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea?
1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea has a molecular weight of 563.73 g/mol, XLogP of 6.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea is sourced from PubChem (CID 71752065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).