N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine

C14H20FNS — CID 79955065

IUPACN-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
SMILESCc1ccc(NC2CSCC(C)(C)C2)c(F)c1
InChIInChI=1S/C14H20FNS/c1-10-4-5-13(12(15)6-10)16-11-7-14(2,3)9-17-8-11/h4-6,11,16H,7-9H2,1-3H3
InChIKeyTZXCHIVLGQQKLH-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.08
Rot. Bonds2

About N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine

N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine (PubChem CID 79955065) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
PubChem CID79955065
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC NameN-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
SMILESCc1ccc(NC2CSCC(C)(C)C2)c(F)c1
InChIInChI=1S/C14H20FNS/c1-10-4-5-13(12(15)6-10)16-11-7-14(2,3)9-17-8-11/h4-6,11,16H,7-9H2,1-3H3
InChIKeyTZXCHIVLGQQKLH-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine (CID 79955065) is N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine is Cc1ccc(NC2CSCC(C)(C)C2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine?
The InChIKey is TZXCHIVLGQQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-10-4-5-13(12(15)6-10)16-11-7-14(2,3)9-17-8-11/h4-6,11,16H,7-9H2,1-3H3.
What are the key properties of N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine?
N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine has a molecular weight of 253.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79955065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).