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

C9H14ClN5S — CID 86650813

IUPAC1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea
SMILESCc1cc(NN(C(N)=S)C(C)C)nnc1Cl
InChIInChI=1S/C9H14ClN5S/c1-5(2)15(9(11)16)14-7-4-6(3)8(10)13-12-7/h4-5H,1-3H3,(H2,11,16)(H,12,14)
InChIKeyVKIAHTIEWKUHQD-UHFFFAOYSA-N
MW259.77 g/mol
LogP1.72
Rot. Bonds3

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

1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea (PubChem CID 86650813) 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]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea
PubChem CID86650813
Molecular FormulaC9H14ClN5S
Molecular Weight259.77 g/mol
Exact Mass259.07
IUPAC Name1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea
SMILESCc1cc(NN(C(N)=S)C(C)C)nnc1Cl
InChIInChI=1S/C9H14ClN5S/c1-5(2)15(9(11)16)14-7-4-6(3)8(10)13-12-7/h4-5H,1-3H3,(H2,11,16)(H,12,14)
InChIKeyVKIAHTIEWKUHQD-UHFFFAOYSA-N
XLogP1.72
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.77
LogP ≤ 51.72
H-Bond Donors ≤ 52
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]-1-propan-2-ylthiourea?
The IUPAC name of 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea (CID 86650813) is 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea.
What is the SMILES notation for 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea?
The canonical SMILES for 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea is Cc1cc(NN(C(N)=S)C(C)C)nnc1Cl.
What is the InChIKey of 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea?
The InChIKey is VKIAHTIEWKUHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5S/c1-5(2)15(9(11)16)14-7-4-6(3)8(10)13-12-7/h4-5H,1-3H3,(H2,11,16)(H,12,14).
What are the key properties of 1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea?
1-[(6-chloro-5-methylpyridazin-3-yl)amino]-1-propan-2-ylthiourea has a molecular weight of 259.77 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 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]-1-propan-2-ylthiourea is sourced from PubChem (CID 86650813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).