1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea

C8H16N6O2S2 — CID 2349980

IUPAC1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)C(=O)NNC(=S)NCC
InChIInChI=1S/C8H16N6O2S2/c1-3-9-7(17)13-11-5(15)6(16)12-14-8(18)10-4-2/h3-4H2,1-2H3,(H,11,15)(H,12,16)(H2,9,13,17)(H2,10,14,18)
InChIKeyOYNQBSSMRRUUDV-UHFFFAOYSA-N
MW292.39 g/mol
LogP-1.98
Rot. Bonds2

About 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea

1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea (PubChem CID 2349980) has the molecular formula C8H16N6O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
PubChem CID2349980
Molecular FormulaC8H16N6O2S2
Molecular Weight292.39 g/mol
Exact Mass292.08
IUPAC Name1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)C(=O)NNC(=S)NCC
InChIInChI=1S/C8H16N6O2S2/c1-3-9-7(17)13-11-5(15)6(16)12-14-8(18)10-4-2/h3-4H2,1-2H3,(H,11,15)(H,12,16)(H2,9,13,17)(H2,10,14,18)
InChIKeyOYNQBSSMRRUUDV-UHFFFAOYSA-N
XLogP-1.98
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.39
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea (CID 2349980) is 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea is CCNC(=S)NNC(=O)C(=O)NNC(=S)NCC.
What is the InChIKey of 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
The InChIKey is OYNQBSSMRRUUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O2S2/c1-3-9-7(17)13-11-5(15)6(16)12-14-8(18)10-4-2/h3-4H2,1-2H3,(H,11,15)(H,12,16)(H2,9,13,17)(H2,10,14,18).
What are the key properties of 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea has a molecular weight of 292.39 g/mol, XLogP of -1.98, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea is sourced from PubChem (CID 2349980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).