N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide

C19H21BrN2OS — CID 167970093

IUPACN-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide
SMILESCc1ccc(C2CSCCN2C(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C19H21BrN2OS/c1-13-3-6-15(7-4-13)18-12-24-10-9-22(18)19(23)21-17-8-5-14(2)11-16(17)20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyQHSTXADOEKPHSH-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.39
Rot. Bonds2

About N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide

N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide (PubChem CID 167970093) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide
PubChem CID167970093
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide
SMILESCc1ccc(C2CSCCN2C(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C19H21BrN2OS/c1-13-3-6-15(7-4-13)18-12-24-10-9-22(18)19(23)21-17-8-5-14(2)11-16(17)20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyQHSTXADOEKPHSH-UHFFFAOYSA-N
XLogP5.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183423
N-(4-hydroxycyclohexyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide
CID 111422860
(2S)-N-(2-bromophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856141
2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61372529
(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
(3-aminocyclopentyl)-[3-(4-methylphenyl)thiomorpholin-4-yl]methanone
CID 119788984
2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid
CID 119135595
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076835
N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 113103375
N-(2-bromo-4-methylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923517
4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906247

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide (CID 167970093) is N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide is Cc1ccc(C2CSCCN2C(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide?
The InChIKey is QHSTXADOEKPHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS/c1-13-3-6-15(7-4-13)18-12-24-10-9-22(18)19(23)21-17-8-5-14(2)11-16(17)20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide?
N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide has a molecular weight of 405.36 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 167970093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).