1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea

C18H19N3O2S — CID 54764499

IUPAC1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea
SMILESCOc1cc2c(cc1OC)/C(=N/NC(=S)Nc1ccccc1)CC2
InChIInChI=1S/C18H19N3O2S/c1-22-16-10-12-8-9-15(14(12)11-17(16)23-2)20-21-18(24)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H2,19,21,24)/b20-15+
InChIKeyZJQRZHVAFSELTH-HMMYKYKNSA-N
MW341.44 g/mol
LogP3.34
Rot. Bonds4

About 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea

1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea (PubChem CID 54764499) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea
PubChem CID54764499
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea
SMILESCOc1cc2c(cc1OC)/C(=N/NC(=S)Nc1ccccc1)CC2
InChIInChI=1S/C18H19N3O2S/c1-22-16-10-12-8-9-15(14(12)11-17(16)23-2)20-21-18(24)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H2,19,21,24)/b20-15+
InChIKeyZJQRZHVAFSELTH-HMMYKYKNSA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea (CID 54764499) is 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea is COc1cc2c(cc1OC)/C(=N/NC(=S)Nc1ccccc1)CC2.
What is the InChIKey of 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea?
The InChIKey is ZJQRZHVAFSELTH-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-22-16-10-12-8-9-15(14(12)11-17(16)23-2)20-21-18(24)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H2,19,21,24)/b20-15+.
What are the key properties of 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea?
1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea has a molecular weight of 341.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 54764499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).