S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate

C24H22F2N2O3S — CID 18786430

IUPACS-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(-c2ccc(C(CO)NC(=O)c3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C24H22F2N2O3S/c1-28(2)24(31)32-18-12-10-16(11-13-18)15-6-8-17(9-7-15)21(14-29)27-23(30)22-19(25)4-3-5-20(22)26/h3-13,21,29H,14H2,1-2H3,(H,27,30)
InChIKeyKTTFRSDVLRWSJP-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.87
Rot. Bonds6

About S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate

S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 18786430) has the molecular formula C24H22F2N2O3S and a molecular weight of 456.51 g/mol. Its IUPAC name is S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID18786430
Molecular FormulaC24H22F2N2O3S
Molecular Weight456.51 g/mol
Exact Mass456.13
IUPAC NameS-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(-c2ccc(C(CO)NC(=O)c3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C24H22F2N2O3S/c1-28(2)24(31)32-18-12-10-16(11-13-18)15-6-8-17(9-7-15)21(14-29)27-23(30)22-19(25)4-3-5-20(22)26/h3-13,21,29H,14H2,1-2H3,(H,27,30)
InChIKeyKTTFRSDVLRWSJP-UHFFFAOYSA-N
XLogP4.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate (CID 18786430) is S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(-c2ccc(C(CO)NC(=O)c3c(F)cccc3F)cc2)cc1.
What is the InChIKey of S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is KTTFRSDVLRWSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3S/c1-28(2)24(31)32-18-12-10-16(11-13-18)15-6-8-17(9-7-15)21(14-29)27-23(30)22-19(25)4-3-5-20(22)26/h3-13,21,29H,14H2,1-2H3,(H,27,30).
What are the key properties of S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate?
S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 456.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-[1-[(2,6-difluorobenzoyl)amino]-2-hydroxyethyl]phenyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 18786430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).