S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate

C22H23ClF3N3O2S — CID 58495608

IUPACS-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C22H23ClF3N3O2S/c1-28(2)21(31)32-16-6-3-14(4-7-16)13-27-19-17-10-12-29(20(30)22(24,25)26)11-9-15(17)5-8-18(19)23/h3-8,27H,9-13H2,1-2H3
InChIKeyNSHSOEOZFCYJDM-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.22
Rot. Bonds4

About S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate

S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 58495608) has the molecular formula C22H23ClF3N3O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID58495608
Molecular FormulaC22H23ClF3N3O2S
Molecular Weight485.96 g/mol
Exact Mass485.12
IUPAC NameS-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C22H23ClF3N3O2S/c1-28(2)21(31)32-16-6-3-14(4-7-16)13-27-19-17-10-12-29(20(30)22(24,25)26)11-9-15(17)5-8-18(19)23/h3-8,27H,9-13H2,1-2H3
InChIKeyNSHSOEOZFCYJDM-UHFFFAOYSA-N
XLogP5.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate (CID 58495608) is S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1.
What is the InChIKey of S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is NSHSOEOZFCYJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2S/c1-28(2)21(31)32-16-6-3-14(4-7-16)13-27-19-17-10-12-29(20(30)22(24,25)26)11-9-15(17)5-8-18(19)23/h3-8,27H,9-13H2,1-2H3.
What are the key properties of S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 485.96 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 58495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).