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

C7H10ClN5S — CID 87210381

IUPAC1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea
SMILESCc1cc(Cl)nnc1NN(C)C(N)=S
InChIInChI=1S/C7H10ClN5S/c1-4-3-5(8)10-11-6(4)12-13(2)7(9)14/h3H,1-2H3,(H2,9,14)(H,11,12)
InChIKeyFMZSYCRBVUYEOA-UHFFFAOYSA-N
MW231.71 g/mol
LogP0.94
Rot. Bonds2

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

1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea (PubChem CID 87210381) 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]-1-methylthiourea.

Molecular Properties

Compound Name1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea
PubChem CID87210381
Molecular FormulaC7H10ClN5S
Molecular Weight231.71 g/mol
Exact Mass231.03
IUPAC Name1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea
SMILESCc1cc(Cl)nnc1NN(C)C(N)=S
InChIInChI=1S/C7H10ClN5S/c1-4-3-5(8)10-11-6(4)12-13(2)7(9)14/h3H,1-2H3,(H2,9,14)(H,11,12)
InChIKeyFMZSYCRBVUYEOA-UHFFFAOYSA-N
XLogP0.94
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.71
LogP ≤ 50.94
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-4-methylpyridazin-3-yl)amino]-1-methylthiourea?
The IUPAC name of 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea (CID 87210381) is 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea.
What is the SMILES notation for 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea?
The canonical SMILES for 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea is Cc1cc(Cl)nnc1NN(C)C(N)=S.
What is the InChIKey of 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea?
The InChIKey is FMZSYCRBVUYEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN5S/c1-4-3-5(8)10-11-6(4)12-13(2)7(9)14/h3H,1-2H3,(H2,9,14)(H,11,12).
What are the key properties of 1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea?
1-[(6-chloro-4-methylpyridazin-3-yl)amino]-1-methylthiourea has a molecular weight of 231.71 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 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]-1-methylthiourea is sourced from PubChem (CID 87210381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).