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

C9H18N6O2S2 — CID 14510677

IUPAC1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)CC(=O)NNC(=S)NCC
InChIInChI=1S/C9H18N6O2S2/c1-3-10-8(18)14-12-6(16)5-7(17)13-15-9(19)11-4-2/h3-5H2,1-2H3,(H,12,16)(H,13,17)(H2,10,14,18)(H2,11,15,19)
InChIKeyMVFGEQZLKHDVET-UHFFFAOYSA-N
MW306.42 g/mol
LogP-1.59
Rot. Bonds4

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

1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea (PubChem CID 14510677) has the molecular formula C9H18N6O2S2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea
PubChem CID14510677
Molecular FormulaC9H18N6O2S2
Molecular Weight306.42 g/mol
Exact Mass306.09
IUPAC Name1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)CC(=O)NNC(=S)NCC
InChIInChI=1S/C9H18N6O2S2/c1-3-10-8(18)14-12-6(16)5-7(17)13-15-9(19)11-4-2/h3-5H2,1-2H3,(H,12,16)(H,13,17)(H2,10,14,18)(H2,11,15,19)
InChIKeyMVFGEQZLKHDVET-UHFFFAOYSA-N
XLogP-1.59
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.42
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea (CID 14510677) is 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea is CCNC(=S)NNC(=O)CC(=O)NNC(=S)NCC.
What is the InChIKey of 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea?
The InChIKey is MVFGEQZLKHDVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O2S2/c1-3-10-8(18)14-12-6(16)5-7(17)13-15-9(19)11-4-2/h3-5H2,1-2H3,(H,12,16)(H,13,17)(H2,10,14,18)(H2,11,15,19).
What are the key properties of 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea?
1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea has a molecular weight of 306.42 g/mol, XLogP of -1.59, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropanoyl]amino]thiourea is sourced from PubChem (CID 14510677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).