N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine

C15H21F2NO2S — CID 79954810

IUPACN-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccc(OC(F)F)c(NC2CSCCC2(C)C)c1
InChIInChI=1S/C15H21F2NO2S/c1-15(2)6-7-21-9-13(15)18-11-8-10(19-3)4-5-12(11)20-14(16)17/h4-5,8,13-14,18H,6-7,9H2,1-3H3
InChIKeyWDIAOXWFSBPWFY-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.24
Rot. Bonds5

About N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine

N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine (PubChem CID 79954810) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine
PubChem CID79954810
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC NameN-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccc(OC(F)F)c(NC2CSCCC2(C)C)c1
InChIInChI=1S/C15H21F2NO2S/c1-15(2)6-7-21-9-13(15)18-11-8-10(19-3)4-5-12(11)20-14(16)17/h4-5,8,13-14,18H,6-7,9H2,1-3H3
InChIKeyWDIAOXWFSBPWFY-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethoxy)-5-methoxy-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561268
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658341
1-N-[2-(difluoromethoxy)-5-methoxyphenyl]cyclobutane-1,3-diamine
CID 80559714
N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79952624
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
CID 79954483
N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine
CID 63909309
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684
2-(difluoromethoxy)-5-methoxy-N-(2-methylpropyl)aniline
CID 43699541
2-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)aniline
CID 43699612
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79948000

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine (CID 79954810) is N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine is COc1ccc(OC(F)F)c(NC2CSCCC2(C)C)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine?
The InChIKey is WDIAOXWFSBPWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-15(2)6-7-21-9-13(15)18-11-8-10(19-3)4-5-12(11)20-14(16)17/h4-5,8,13-14,18H,6-7,9H2,1-3H3.
What are the key properties of N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine?
N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine has a molecular weight of 317.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79954810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).