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

C14H20FNS — CID 79958988

IUPACN-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine
SMILESCc1cc(F)cc(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C14H20FNS/c1-10-4-11(15)6-12(5-10)16-13-7-14(2,3)9-17-8-13/h4-6,13,16H,7-9H2,1-3H3
InChIKeyZPAYPNUMHRLVPI-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.08
Rot. Bonds2

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

N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine (PubChem CID 79958988) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine
PubChem CID79958988
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC NameN-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine
SMILESCc1cc(F)cc(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C14H20FNS/c1-10-4-11(15)6-12(5-10)16-13-7-14(2,3)9-17-8-13/h4-6,13,16H,7-9H2,1-3H3
InChIKeyZPAYPNUMHRLVPI-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

N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
CID 79955065
N-(3-fluoro-5-methylphenyl)-4,4-dimethylcycloheptan-1-amine
CID 79055105
N-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 116699027
N-(3,3-dimethylcyclopentyl)-3,5-difluoroaniline
CID 80693379
5,5-dimethyl-N-(2-methylphenyl)thian-3-amine
CID 79956043
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067
1-N-(3-fluoro-5-methylphenyl)cyclobutane-1,3-diamine
CID 80562430
N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine
CID 114003022
N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide
CID 79956147
4-N-(3-fluoro-5-methylphenyl)cyclohexane-1,4-diamine
CID 79740975

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine (CID 79958988) is N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine is Cc1cc(F)cc(NC2CSCC(C)(C)C2)c1.
What is the InChIKey of N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine?
The InChIKey is ZPAYPNUMHRLVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-10-4-11(15)6-12(5-10)16-13-7-14(2,3)9-17-8-13/h4-6,13,16H,7-9H2,1-3H3.
What are the key properties of N-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine?
N-(3-fluoro-5-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-(3-fluoro-5-methylphenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).