N-butyl-2-phthalazin-1-ylsulfanylacetamide

C14H17N3OS — CID 47154236

IUPACN-butyl-2-phthalazin-1-ylsulfanylacetamide
SMILESCCCCNC(=O)CSc1nncc2ccccc12
InChIInChI=1S/C14H17N3OS/c1-2-3-8-15-13(18)10-19-14-12-7-5-4-6-11(12)9-16-17-14/h4-7,9H,2-3,8,10H2,1H3,(H,15,18)
InChIKeyGHWJAMICQOZLPB-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.64
Rot. Bonds6

About N-butyl-2-phthalazin-1-ylsulfanylacetamide

N-butyl-2-phthalazin-1-ylsulfanylacetamide (PubChem CID 47154236) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-butyl-2-phthalazin-1-ylsulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-phthalazin-1-ylsulfanylacetamide
PubChem CID47154236
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-butyl-2-phthalazin-1-ylsulfanylacetamide
SMILESCCCCNC(=O)CSc1nncc2ccccc12
InChIInChI=1S/C14H17N3OS/c1-2-3-8-15-13(18)10-19-14-12-7-5-4-6-11(12)9-16-17-14/h4-7,9H,2-3,8,10H2,1H3,(H,15,18)
InChIKeyGHWJAMICQOZLPB-UHFFFAOYSA-N
XLogP2.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2-phthalazin-1-ylsulfanylacetamide
CID 6411504
N-(2-methylpropyl)-2-phthalazin-1-ylsulfanylacetamide
CID 47154239
N-benzyl-2-phthalazin-1-ylsulfanylacetamide
CID 6415882
N-[(2R)-2-hydroxypropyl]-2-phthalazin-1-ylsulfanylacetamide
CID 40543272
N-[(1S)-1-phenylethyl]-2-phthalazin-1-ylsulfanylacetamide
CID 42427689
N-butyl-2-quinazolin-4-ylsulfanylacetamide
CID 2696151
N-cyclopentyl-2-phthalazin-1-ylsulfanylacetamide
CID 47148421
N-(3,4-dichlorophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025550
N-(2-chloro-4-methylphenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025528
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199
N-(2-methyl-6-propan-2-ylphenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025531
N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028750

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-phthalazin-1-ylsulfanylacetamide?
The IUPAC name of N-butyl-2-phthalazin-1-ylsulfanylacetamide (CID 47154236) is N-butyl-2-phthalazin-1-ylsulfanylacetamide.
What is the SMILES notation for N-butyl-2-phthalazin-1-ylsulfanylacetamide?
The canonical SMILES for N-butyl-2-phthalazin-1-ylsulfanylacetamide is CCCCNC(=O)CSc1nncc2ccccc12.
What is the InChIKey of N-butyl-2-phthalazin-1-ylsulfanylacetamide?
The InChIKey is GHWJAMICQOZLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-3-8-15-13(18)10-19-14-12-7-5-4-6-11(12)9-16-17-14/h4-7,9H,2-3,8,10H2,1H3,(H,15,18).
What are the key properties of N-butyl-2-phthalazin-1-ylsulfanylacetamide?
N-butyl-2-phthalazin-1-ylsulfanylacetamide has a molecular weight of 275.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-phthalazin-1-ylsulfanylacetamide is sourced from PubChem (CID 47154236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).