(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine

C15H16BrN3O2S2 — CID 51352287

IUPAC(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Br)cs2)[C@H](c2ccccc2)S1(=O)=O
InChIInChI=1S/C15H16BrN3O2S2/c1-15(12-8-11(16)9-22-12)13(10-6-4-3-5-7-10)23(20,21)19(2)14(17)18-15/h3-9,13H,1-2H3,(H2,17,18)/t13-,15+/m0/s1
InChIKeyDHHNNCDXUSYLMN-DZGCQCFKSA-N
MW414.35 g/mol
LogP3.06
Rot. Bonds2

About (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine

(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352287) has the molecular formula C15H16BrN3O2S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352287
Molecular FormulaC15H16BrN3O2S2
Molecular Weight414.35 g/mol
Exact Mass412.99
IUPAC Name(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Br)cs2)[C@H](c2ccccc2)S1(=O)=O
InChIInChI=1S/C15H16BrN3O2S2/c1-15(12-8-11(16)9-22-12)13(10-6-4-3-5-7-10)23(20,21)19(2)14(17)18-15/h3-9,13H,1-2H3,(H2,17,18)/t13-,15+/m0/s1
InChIKeyDHHNNCDXUSYLMN-DZGCQCFKSA-N
XLogP3.06
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine (CID 51352287) is (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(Br)cs2)[C@H](c2ccccc2)S1(=O)=O.
What is the InChIKey of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is DHHNNCDXUSYLMN-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H16BrN3O2S2/c1-15(12-8-11(16)9-22-12)13(10-6-4-3-5-7-10)23(20,21)19(2)14(17)18-15/h3-9,13H,1-2H3,(H2,17,18)/t13-,15+/m0/s1.
What are the key properties of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 414.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).