N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine

C13H17F2NO2S — CID 55129736

IUPACN-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
SMILESCOc1ccc(NC2CCCSC2)cc1OC(F)F
InChIInChI=1S/C13H17F2NO2S/c1-17-11-5-4-9(7-12(11)18-13(14)15)16-10-3-2-6-19-8-10/h4-5,7,10,13,16H,2-3,6,8H2,1H3
InChIKeyZKWAAXLUQRIWJO-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.60
Rot. Bonds5

About N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine

N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine (PubChem CID 55129736) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
PubChem CID55129736
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
SMILESCOc1ccc(NC2CCCSC2)cc1OC(F)F
InChIInChI=1S/C13H17F2NO2S/c1-17-11-5-4-9(7-12(11)18-13(14)15)16-10-3-2-6-19-8-10/h4-5,7,10,13,16H,2-3,6,8H2,1H3
InChIKeyZKWAAXLUQRIWJO-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
CID 97358692
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine
CID 82727091
1-cyclohexyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 134039305
3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline
CID 64761247
6-methoxy-N-(thian-3-yl)pyridin-3-amine
CID 62873047
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine
CID 115676105
N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087618
(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
CID 97358764
N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
CID 55129593
N-(2,3-dihydro-1H-inden-5-yl)thian-3-amine
CID 62871773

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine?
The IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine (CID 55129736) is N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine is COc1ccc(NC2CCCSC2)cc1OC(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine?
The InChIKey is ZKWAAXLUQRIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-17-11-5-4-9(7-12(11)18-13(14)15)16-10-3-2-6-19-8-10/h4-5,7,10,13,16H,2-3,6,8H2,1H3.
What are the key properties of N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine?
N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine has a molecular weight of 289.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine is sourced from PubChem (CID 55129736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).