S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate

C19H18F2N2O3S — CID 72686946

IUPACS-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C=Cc2ccccc2OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O3S/c1-23(2)19(25)27-15-10-8-14(9-11-15)22-17(24)12-7-13-5-3-4-6-16(13)26-18(20)21/h3-12,18H,1-2H3,(H,22,24)
InChIKeyFVYOGADOTFGJGA-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.71
Rot. Bonds6

About S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 72686946) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID72686946
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameS-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C=Cc2ccccc2OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O3S/c1-23(2)19(25)27-15-10-8-14(9-11-15)22-17(24)12-7-13-5-3-4-6-16(13)26-18(20)21/h3-12,18H,1-2H3,(H,22,24)
InChIKeyFVYOGADOTFGJGA-UHFFFAOYSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529826
N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 55727691
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 134019456
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(E)-3-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
CID 103599180
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate (CID 72686946) is S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)C=Cc2ccccc2OC(F)F)cc1.
What is the InChIKey of S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is FVYOGADOTFGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-23(2)19(25)27-15-10-8-14(9-11-15)22-17(24)12-7-13-5-3-4-6-16(13)26-18(20)21/h3-12,18H,1-2H3,(H,22,24).
What are the key properties of S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 392.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 72686946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).