N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine

C14H17N3S — CID 80724137

IUPACN-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine
SMILESCC1(CNc2nncc3ccccc23)CCCS1
InChIInChI=1S/C14H17N3S/c1-14(7-4-8-18-14)10-15-13-12-6-3-2-5-11(12)9-16-17-13/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,15,17)
InChIKeyQYJINKOLLMFQOJ-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.33
Rot. Bonds3

About N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine

N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine (PubChem CID 80724137) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine
PubChem CID80724137
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine
SMILESCC1(CNc2nncc3ccccc23)CCCS1
InChIInChI=1S/C14H17N3S/c1-14(7-4-8-18-14)10-15-13-12-6-3-2-5-11(12)9-16-17-13/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,15,17)
InChIKeyQYJINKOLLMFQOJ-UHFFFAOYSA-N
XLogP3.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine (CID 80724137) is N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine is CC1(CNc2nncc3ccccc23)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine?
The InChIKey is QYJINKOLLMFQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-14(7-4-8-18-14)10-15-13-12-6-3-2-5-11(12)9-16-17-13/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,15,17).
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine?
N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine has a molecular weight of 259.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]phthalazin-1-amine is sourced from PubChem (CID 80724137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).