[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid

C15H19BrFN3O4S — CID 118173070

IUPAC[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
SMILESCN1CC(C)(c2cc(Br)ccc2F)N=C(NC(=O)O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H19BrFN3O4S/c1-14(2)12(18-13(21)22)19-15(3,8-20(4)25(14,23)24)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyFMYAIMKRKBLWTE-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.52
Rot. Bonds1

About [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid

[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid (PubChem CID 118173070) has the molecular formula C15H19BrFN3O4S and a molecular weight of 436.30 g/mol. Its IUPAC name is [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
PubChem CID118173070
Molecular FormulaC15H19BrFN3O4S
Molecular Weight436.30 g/mol
Exact Mass435.03
IUPAC Name[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
SMILESCN1CC(C)(c2cc(Br)ccc2F)N=C(NC(=O)O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H19BrFN3O4S/c1-14(2)12(18-13(21)22)19-15(3,8-20(4)25(14,23)24)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyFMYAIMKRKBLWTE-UHFFFAOYSA-N
XLogP2.52
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
The IUPAC name of [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid (CID 118173070) is [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid.
What is the SMILES notation for [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
The canonical SMILES for [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid is CN1CC(C)(c2cc(Br)ccc2F)N=C(NC(=O)O)C(C)(C)S1(=O)=O.
What is the InChIKey of [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
The InChIKey is FMYAIMKRKBLWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3O4S/c1-14(2)12(18-13(21)22)19-15(3,8-20(4)25(14,23)24)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19)(H,21,22).
What are the key properties of [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid has a molecular weight of 436.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid is sourced from PubChem (CID 118173070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).