(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

C13H16BrClN2OS — CID 40722816

IUPAC(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESC[C@H]1CN(C(=S)Nc2ccc(Br)cc2Cl)C[C@H](C)O1
InChIInChI=1S/C13H16BrClN2OS/c1-8-6-17(7-9(2)18-8)13(19)16-12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)/t8-,9-/m0/s1
InChIKeyDECNLPJMMKBZSJ-IUCAKERBSA-N
MW363.71 g/mol
LogP3.91
Rot. Bonds1

About (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 40722816) has the molecular formula C13H16BrClN2OS and a molecular weight of 363.71 g/mol. Its IUPAC name is (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound Name(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID40722816
Molecular FormulaC13H16BrClN2OS
Molecular Weight363.71 g/mol
Exact Mass361.99
IUPAC Name(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESC[C@H]1CN(C(=S)Nc2ccc(Br)cc2Cl)C[C@H](C)O1
InChIInChI=1S/C13H16BrClN2OS/c1-8-6-17(7-9(2)18-8)13(19)16-12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)/t8-,9-/m0/s1
InChIKeyDECNLPJMMKBZSJ-IUCAKERBSA-N
XLogP3.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.71
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654017
N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2957705
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 892891
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide
CID 3773583
(3R)-N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 40635770
(2R,6R)-N-(2-methoxy-5-methylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971545
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885
N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 695632

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 40722816) is (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is C[C@H]1CN(C(=S)Nc2ccc(Br)cc2Cl)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is DECNLPJMMKBZSJ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16BrClN2OS/c1-8-6-17(7-9(2)18-8)13(19)16-12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)/t8-,9-/m0/s1.
What are the key properties of (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 363.71 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 40722816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).