1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea

C6H8ClN5S — CID 5358678

IUPAC1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1ccc(Cl)nn1
InChIInChI=1S/C6H8ClN5S/c1-8-6(13)12-11-5-3-2-4(7)9-10-5/h2-3H,1H3,(H,10,11)(H2,8,12,13)
InChIKeyRPHHMFNSFOBQKW-UHFFFAOYSA-N
MW217.69 g/mol
LogP0.55
Rot. Bonds2

About 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea

1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea (PubChem CID 5358678) has the molecular formula C6H8ClN5S and a molecular weight of 217.69 g/mol. Its IUPAC name is 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea
PubChem CID5358678
Molecular FormulaC6H8ClN5S
Molecular Weight217.69 g/mol
Exact Mass217.02
IUPAC Name1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1ccc(Cl)nn1
InChIInChI=1S/C6H8ClN5S/c1-8-6(13)12-11-5-3-2-4(7)9-10-5/h2-3H,1H3,(H,10,11)(H2,8,12,13)
InChIKeyRPHHMFNSFOBQKW-UHFFFAOYSA-N
XLogP0.55
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.69
LogP ≤ 50.55
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-chloropyridazin-3-yl)amino]-3-methylthiourea?
The IUPAC name of 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea (CID 5358678) is 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea is CNC(=S)NNc1ccc(Cl)nn1.
What is the InChIKey of 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea?
The InChIKey is RPHHMFNSFOBQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN5S/c1-8-6(13)12-11-5-3-2-4(7)9-10-5/h2-3H,1H3,(H,10,11)(H2,8,12,13).
What are the key properties of 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea?
1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea has a molecular weight of 217.69 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloropyridazin-3-yl)amino]-3-methylthiourea is sourced from PubChem (CID 5358678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).