N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide

C15H14FNOS — CID 22002529

IUPACN-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide
SMILESCc1ccc(SC(F)(NC=O)c2ccccc2)cc1
InChIInChI=1S/C15H14FNOS/c1-12-7-9-14(10-8-12)19-15(16,17-11-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)
InChIKeyXMGKTPAQEDJVII-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.61
Rot. Bonds5

About N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide

N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide (PubChem CID 22002529) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide.

Molecular Properties

Compound NameN-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide
PubChem CID22002529
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC NameN-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide
SMILESCc1ccc(SC(F)(NC=O)c2ccccc2)cc1
InChIInChI=1S/C15H14FNOS/c1-12-7-9-14(10-8-12)19-15(16,17-11-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)
InChIKeyXMGKTPAQEDJVII-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide?
The IUPAC name of N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide (CID 22002529) is N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide.
What is the SMILES notation for N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide?
The canonical SMILES for N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide is Cc1ccc(SC(F)(NC=O)c2ccccc2)cc1.
What is the InChIKey of N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide?
The InChIKey is XMGKTPAQEDJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c1-12-7-9-14(10-8-12)19-15(16,17-11-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18).
What are the key properties of N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide?
N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide has a molecular weight of 275.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[fluoro-(4-methylphenyl)sulfanyl-phenylmethyl]formamide is sourced from PubChem (CID 22002529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).