[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea

C13H13N3O2S — CID 139216777

IUPAC[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O2S/c1-2-9(15-16-13(14)19)10-11(17)7-5-3-4-6-8(7)12(10)18/h3-6,10H,2H2,1H3,(H3,14,16,19)/b15-9+
InChIKeyIKUTXSPTOZKFDW-OQLLNIDSSA-N
MW275.33 g/mol
LogP1.28
Rot. Bonds3

About [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea

[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea (PubChem CID 139216777) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea
PubChem CID139216777
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O2S/c1-2-9(15-16-13(14)19)10-11(17)7-5-3-4-6-8(7)12(10)18/h3-6,10H,2H2,1H3,(H3,14,16,19)/b15-9+
InChIKeyIKUTXSPTOZKFDW-OQLLNIDSSA-N
XLogP1.28
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea?
The IUPAC name of [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea (CID 139216777) is [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea?
The canonical SMILES for [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea is CC/C(=N\NC(N)=S)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea?
The InChIKey is IKUTXSPTOZKFDW-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-9(15-16-13(14)19)10-11(17)7-5-3-4-6-8(7)12(10)18/h3-6,10H,2H2,1H3,(H3,14,16,19)/b15-9+.
What are the key properties of [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea?
[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea has a molecular weight of 275.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea is sourced from PubChem (CID 139216777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).