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

C35H37N5O2S — CID 102471007

IUPAC1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C35H37N5O2S/c1-5-36-29-20-31-27(18-22(29)3)35(28-19-23(4)30(37-6-2)21-32(28)42-31)26-15-11-10-14-25(26)33(41)40(35)17-16-38-34(43)39-24-12-8-7-9-13-24/h7-15,18-21,36-37H,5-6,16-17H2,1-4H3,(H2,38,39,43)
InChIKeyWNHRXGJCFLZWDH-UHFFFAOYSA-N
MW591.78 g/mol
LogP7.01
Rot. Bonds8

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

1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea (PubChem CID 102471007) has the molecular formula C35H37N5O2S and a molecular weight of 591.78 g/mol. Its IUPAC name is 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea
PubChem CID102471007
Molecular FormulaC35H37N5O2S
Molecular Weight591.78 g/mol
Exact Mass591.27
IUPAC Name1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C35H37N5O2S/c1-5-36-29-20-31-27(18-22(29)3)35(28-19-23(4)30(37-6-2)21-32(28)42-31)26-15-11-10-14-25(26)33(41)40(35)17-16-38-34(43)39-24-12-8-7-9-13-24/h7-15,18-21,36-37H,5-6,16-17H2,1-4H3,(H2,38,39,43)
InChIKeyWNHRXGJCFLZWDH-UHFFFAOYSA-N
XLogP7.01
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 57.01
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-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea (CID 102471007) is 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea?
The InChIKey is WNHRXGJCFLZWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2S/c1-5-36-29-20-31-27(18-22(29)3)35(28-19-23(4)30(37-6-2)21-32(28)42-31)26-15-11-10-14-25(26)33(41)40(35)17-16-38-34(43)39-24-12-8-7-9-13-24/h7-15,18-21,36-37H,5-6,16-17H2,1-4H3,(H2,38,39,43).
What are the key properties of 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea?
1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea has a molecular weight of 591.78 g/mol, XLogP of 7.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 102471007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).