1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea

C7H10ClN5S — CID 58136891

IUPAC1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1nnc(Cl)cc1C
InChIInChI=1S/C7H10ClN5S/c1-4-3-5(8)10-11-6(4)12-13-7(14)9-2/h3H,1-2H3,(H,11,12)(H2,9,13,14)
InChIKeyIWNHXIYAJXUDAQ-UHFFFAOYSA-N
MW231.71 g/mol
LogP0.86
Rot. Bonds2

About 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea

1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea (PubChem CID 58136891) has the molecular formula C7H10ClN5S and a molecular weight of 231.71 g/mol. Its IUPAC name is 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea
PubChem CID58136891
Molecular FormulaC7H10ClN5S
Molecular Weight231.71 g/mol
Exact Mass231.03
IUPAC Name1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1nnc(Cl)cc1C
InChIInChI=1S/C7H10ClN5S/c1-4-3-5(8)10-11-6(4)12-13-7(14)9-2/h3H,1-2H3,(H,11,12)(H2,9,13,14)
InChIKeyIWNHXIYAJXUDAQ-UHFFFAOYSA-N
XLogP0.86
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.71
LogP ≤ 50.86
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-methylpyridazin-3-yl)amino]-3-methylthiourea?
The IUPAC name of 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea (CID 58136891) is 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea is CNC(=S)NNc1nnc(Cl)cc1C.
What is the InChIKey of 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea?
The InChIKey is IWNHXIYAJXUDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN5S/c1-4-3-5(8)10-11-6(4)12-13-7(14)9-2/h3H,1-2H3,(H,11,12)(H2,9,13,14).
What are the key properties of 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea?
1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea has a molecular weight of 231.71 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-3-methylthiourea is sourced from PubChem (CID 58136891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).