1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea

C13H16N4OS — CID 135446721

IUPAC1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea
SMILESCCc1ccc2c(c1)/C(=N/N(C)C(=S)NC)C(=O)N2
InChIInChI=1S/C13H16N4OS/c1-4-8-5-6-10-9(7-8)11(12(18)15-10)16-17(3)13(19)14-2/h5-7H,4H2,1-3H3,(H,14,19)(H,15,16,18)
InChIKeyIKPWTAPUHZTEEW-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.34
Rot. Bonds2

About 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea

1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea (PubChem CID 135446721) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea
PubChem CID135446721
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea
SMILESCCc1ccc2c(c1)/C(=N/N(C)C(=S)NC)C(=O)N2
InChIInChI=1S/C13H16N4OS/c1-4-8-5-6-10-9(7-8)11(12(18)15-10)16-17(3)13(19)14-2/h5-7H,4H2,1-3H3,(H,14,19)(H,15,16,18)
InChIKeyIKPWTAPUHZTEEW-UHFFFAOYSA-N
XLogP1.34
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea?
The IUPAC name of 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea (CID 135446721) is 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea.
What is the SMILES notation for 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea?
The canonical SMILES for 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea is CCc1ccc2c(c1)/C(=N/N(C)C(=S)NC)C(=O)N2.
What is the InChIKey of 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea?
The InChIKey is IKPWTAPUHZTEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-4-8-5-6-10-9(7-8)11(12(18)15-10)16-17(3)13(19)14-2/h5-7H,4H2,1-3H3,(H,14,19)(H,15,16,18).
What are the key properties of 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea?
1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea has a molecular weight of 276.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea is sourced from PubChem (CID 135446721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).