2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide]

C21H26N6O4S2 — CID 2831126

IUPAC1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
SMILESCCOC1=CC=C(C=C1)NC(=S)NNC(=O)CC(=O)NNC(=S)NC2=CC=C(C=C2)OCC
InChIInChI=1S/C21H26N6O4S2/c1-3-30-16-9-5-14(6-10-16)22-20(32)26-24-18(28)13-19(29)25-27-21(33)23-15-7-11-17(12-8-15)31-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,32)(H2,23,27,33)
InChIKeyRLVJBBIVQBRAKM-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.70
Rot. Bonds8

About 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide]

2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide] (PubChem CID 2831126) has the molecular formula C21H26N6O4S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea.

Molecular Properties

Compound Name2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide]
PubChem CID2831126
Molecular FormulaC21H26N6O4S2
Molecular Weight490.60 g/mol
Exact Mass490.15
IUPAC Name1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
SMILESCCOC1=CC=C(C=C1)NC(=S)NNC(=O)CC(=O)NNC(=S)NC2=CC=C(C=C2)OCC
InChIInChI=1S/C21H26N6O4S2/c1-3-30-16-9-5-14(6-10-16)22-20(32)26-24-18(28)13-19(29)25-27-21(33)23-15-7-11-17(12-8-15)31-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,32)(H2,23,27,33)
InChIKeyRLVJBBIVQBRAKM-UHFFFAOYSA-N
XLogP2.70
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity599

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide]?
The IUPAC name of 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide] (CID 2831126) is 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea.
What is the SMILES notation for 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide]?
The canonical SMILES for 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide] is CCOC1=CC=C(C=C1)NC(=S)NNC(=O)CC(=O)NNC(=S)NC2=CC=C(C=C2)OCC.
What is the InChIKey of 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide]?
The InChIKey is RLVJBBIVQBRAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S2/c1-3-30-16-9-5-14(6-10-16)22-20(32)26-24-18(28)13-19(29)25-27-21(33)23-15-7-11-17(12-8-15)31-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,32)(H2,23,27,33).
What are the key properties of 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide]?
2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide] has a molecular weight of 490.60 g/mol, XLogP of 2.70, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-(1,3-dioxo-1,3-propanediyl)bis[N-(4-ethoxyphenyl)hydrazinecarbothioamide] is sourced from PubChem (CID 2831126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).