1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea

C9H14ClN5S — CID 88533319

IUPAC1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea
SMILESCc1cc(NNC(=S)NC(C)C)nnc1Cl
InChIInChI=1S/C9H14ClN5S/c1-5(2)11-9(16)15-13-7-4-6(3)8(10)14-12-7/h4-5H,1-3H3,(H,12,13)(H2,11,15,16)
InChIKeyIZUUALVWJSKYAA-UHFFFAOYSA-N
MW259.77 g/mol
LogP1.64
Rot. Bonds3

About 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea

1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea (PubChem CID 88533319) has the molecular formula C9H14ClN5S and a molecular weight of 259.77 g/mol. Its IUPAC name is 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea
PubChem CID88533319
Molecular FormulaC9H14ClN5S
Molecular Weight259.77 g/mol
Exact Mass259.07
IUPAC Name1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea
SMILESCc1cc(NNC(=S)NC(C)C)nnc1Cl
InChIInChI=1S/C9H14ClN5S/c1-5(2)11-9(16)15-13-7-4-6(3)8(10)14-12-7/h4-5H,1-3H3,(H,12,13)(H2,11,15,16)
InChIKeyIZUUALVWJSKYAA-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea (CID 88533319) is 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea is Cc1cc(NNC(=S)NC(C)C)nnc1Cl.
What is the InChIKey of 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea?
The InChIKey is IZUUALVWJSKYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5S/c1-5(2)11-9(16)15-13-7-4-6(3)8(10)14-12-7/h4-5H,1-3H3,(H,12,13)(H2,11,15,16).
What are the key properties of 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea?
1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea has a molecular weight of 259.77 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 88533319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).