1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea

C9H14ClN5S — CID 88582599

IUPAC1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNc1nnc(Cl)c(C)c1C
InChIInChI=1S/C9H14ClN5S/c1-4-11-9(16)15-14-8-6(3)5(2)7(10)12-13-8/h4H2,1-3H3,(H,13,14)(H2,11,15,16)
InChIKeyXGPHYQAAWRHWHG-UHFFFAOYSA-N
MW259.77 g/mol
LogP1.56
Rot. Bonds3

About 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea

1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea (PubChem CID 88582599) has the molecular formula C9H14ClN5S and a molecular weight of 259.77 g/mol. Its IUPAC name is 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea
PubChem CID88582599
Molecular FormulaC9H14ClN5S
Molecular Weight259.77 g/mol
Exact Mass259.07
IUPAC Name1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNc1nnc(Cl)c(C)c1C
InChIInChI=1S/C9H14ClN5S/c1-4-11-9(16)15-14-8-6(3)5(2)7(10)12-13-8/h4H2,1-3H3,(H,13,14)(H2,11,15,16)
InChIKeyXGPHYQAAWRHWHG-UHFFFAOYSA-N
XLogP1.56
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.77
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea?
The IUPAC name of 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea (CID 88582599) is 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea?
The canonical SMILES for 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea is CCNC(=S)NNc1nnc(Cl)c(C)c1C.
What is the InChIKey of 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea?
The InChIKey is XGPHYQAAWRHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5S/c1-4-11-9(16)15-14-8-6(3)5(2)7(10)12-13-8/h4H2,1-3H3,(H,13,14)(H2,11,15,16).
What are the key properties of 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea?
1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea has a molecular weight of 259.77 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-ethylthiourea is sourced from PubChem (CID 88582599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).