4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one

C13H18BrN3OS — CID 114443000

IUPAC4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCSC2)cnn1CC1CC1
InChIInChI=1S/C13H18BrN3OS/c14-12-11(16-10-2-1-5-19-8-10)6-15-17(13(12)18)7-9-3-4-9/h6,9-10,16H,1-5,7-8H2
InChIKeyKBPWDJUOHYTUQO-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.72
Rot. Bonds4

About 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one (PubChem CID 114443000) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one
PubChem CID114443000
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCSC2)cnn1CC1CC1
InChIInChI=1S/C13H18BrN3OS/c14-12-11(16-10-2-1-5-19-8-10)6-15-17(13(12)18)7-9-3-4-9/h6,9-10,16H,1-5,7-8H2
InChIKeyKBPWDJUOHYTUQO-UHFFFAOYSA-N
XLogP2.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
CID 103063484
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one
CID 114441149
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
4-bromo-2-(cyclopropylmethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325934
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one (CID 114443000) is 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one is O=c1c(Br)c(NC2CCCSC2)cnn1CC1CC1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one?
The InChIKey is KBPWDJUOHYTUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c14-12-11(16-10-2-1-5-19-8-10)6-15-17(13(12)18)7-9-3-4-9/h6,9-10,16H,1-5,7-8H2.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one has a molecular weight of 344.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one is sourced from PubChem (CID 114443000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).