(4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine

C15H22BrN3O2S — CID 118191797

IUPAC(4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine
SMILESCc1ccc(Br)cc1[C@]1(C)CN(C)S(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C15H22BrN3O2S/c1-10-6-7-11(16)8-12(10)15(4)9-19(5)22(20,21)14(2,3)13(17)18-15/h6-8H,9H2,1-5H3,(H2,17,18)/t15-/m0/s1
InChIKeyTZDNRARYOYEYCV-HNNXBMFYSA-N
MW388.33 g/mol
LogP2.38
Rot. Bonds1

About (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine

(4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine (PubChem CID 118191797) has the molecular formula C15H22BrN3O2S and a molecular weight of 388.33 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine.

Molecular Properties

Compound Name(4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine
PubChem CID118191797
Molecular FormulaC15H22BrN3O2S
Molecular Weight388.33 g/mol
Exact Mass387.06
IUPAC Name(4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine
SMILESCc1ccc(Br)cc1[C@]1(C)CN(C)S(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C15H22BrN3O2S/c1-10-6-7-11(16)8-12(10)15(4)9-19(5)22(20,21)14(2,3)13(17)18-15/h6-8H,9H2,1-5H3,(H2,17,18)/t15-/m0/s1
InChIKeyTZDNRARYOYEYCV-HNNXBMFYSA-N
XLogP2.38
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol
CID 146531072
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 123752471
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 123894882
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123402525
(3R)-3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728107
2-(5-bromo-2-methylphenyl)-5-methyl-2-(1-methylcyclohexyl)imidazol-4-amine
CID 126629493
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 123805645
(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 160844847
azane;4-bromo-2-methylaniline
CID 175038668
(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile
CID 126733689

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
The IUPAC name of (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine (CID 118191797) is (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine.
What is the SMILES notation for (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
The canonical SMILES for (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine is Cc1ccc(Br)cc1[C@]1(C)CN(C)S(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
The InChIKey is TZDNRARYOYEYCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22BrN3O2S/c1-10-6-7-11(16)8-12(10)15(4)9-19(5)22(20,21)14(2,3)13(17)18-15/h6-8H,9H2,1-5H3,(H2,17,18)/t15-/m0/s1.
What are the key properties of (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
(4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine has a molecular weight of 388.33 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-bromo-2-methylphenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine is sourced from PubChem (CID 118191797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).