N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine

C14H17N3S — CID 79942626

IUPACN-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine
SMILESCC1CC(Nc2ccccc2-n2ccnc2)CS1
InChIInChI=1S/C14H17N3S/c1-11-8-12(9-18-11)16-13-4-2-3-5-14(13)17-7-6-15-10-17/h2-7,10-12,16H,8-9H2,1H3
InChIKeyLXBVBCBQRRDKCW-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.18
Rot. Bonds3

About N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine

N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine (PubChem CID 79942626) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine
PubChem CID79942626
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine
SMILESCC1CC(Nc2ccccc2-n2ccnc2)CS1
InChIInChI=1S/C14H17N3S/c1-11-8-12(9-18-11)16-13-4-2-3-5-14(13)17-7-6-15-10-17/h2-7,10-12,16H,8-9H2,1H3
InChIKeyLXBVBCBQRRDKCW-UHFFFAOYSA-N
XLogP3.18
TPSA29.85 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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine?
The IUPAC name of N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine (CID 79942626) is N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine.
What is the SMILES notation for N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine?
The canonical SMILES for N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine is CC1CC(Nc2ccccc2-n2ccnc2)CS1.
What is the InChIKey of N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine?
The InChIKey is LXBVBCBQRRDKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11-8-12(9-18-11)16-13-4-2-3-5-14(13)17-7-6-15-10-17/h2-7,10-12,16H,8-9H2,1H3.
What are the key properties of N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine?
N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine has a molecular weight of 259.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylphenyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79942626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).