4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one

C12H14BrN3OS2 — CID 114442684

IUPAC4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2CSCCS2)c(Br)c1=O
InChIInChI=1S/C12H14BrN3OS2/c1-2-3-16-12(17)11(13)10(7-15-16)14-6-9-8-18-4-5-19-9/h1,7,9,14H,3-6,8H2
InChIKeyCMWAPMQHQPQWQJ-UHFFFAOYSA-N
MW360.30 g/mol
LogP1.90
Rot. Bonds4

About 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one

4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114442684) has the molecular formula C12H14BrN3OS2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114442684
Molecular FormulaC12H14BrN3OS2
Molecular Weight360.30 g/mol
Exact Mass358.98
IUPAC Name4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2CSCCS2)c(Br)c1=O
InChIInChI=1S/C12H14BrN3OS2/c1-2-3-16-12(17)11(13)10(7-15-16)14-6-9-8-18-4-5-19-9/h1,7,9,14H,3-6,8H2
InChIKeyCMWAPMQHQPQWQJ-UHFFFAOYSA-N
XLogP1.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114433865
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
CID 114433793
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440527
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
CID 114440415

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one (CID 114442684) is 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC2CSCCS2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is CMWAPMQHQPQWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS2/c1-2-3-16-12(17)11(13)10(7-15-16)14-6-9-8-18-4-5-19-9/h1,7,9,14H,3-6,8H2.
What are the key properties of 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 360.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114442684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).