N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide

C17H25BrN4OS — CID 109488608

IUPACN-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1cc(Br)ccc1C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H25BrN4OS/c1-12-5-6-13(18)9-14(12)21-15(23)10-20-16(19-4)22-7-8-24-17(2,3)11-22/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyYGGGTLQYJWSATH-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.10
Rot. Bonds3

About N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide

N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide (PubChem CID 109488608) has the molecular formula C17H25BrN4OS and a molecular weight of 413.39 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide
PubChem CID109488608
Molecular FormulaC17H25BrN4OS
Molecular Weight413.39 g/mol
Exact Mass412.09
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1cc(Br)ccc1C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H25BrN4OS/c1-12-5-6-13(18)9-14(12)21-15(23)10-20-16(19-4)22-7-8-24-17(2,3)11-22/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyYGGGTLQYJWSATH-UHFFFAOYSA-N
XLogP3.10
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 119143468
1-amino-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119762938
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
1-amino-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119762937
N-[2-(5-bromofuran-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488125
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837
N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide
CID 109490047
N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111890870

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide (CID 109488608) is N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide is C/N=C(\NCC(=O)Nc1cc(Br)ccc1C)N1CCSC(C)(C)C1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide?
The InChIKey is YGGGTLQYJWSATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4OS/c1-12-5-6-13(18)9-14(12)21-15(23)10-20-16(19-4)22-7-8-24-17(2,3)11-22/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20)(H,21,23).
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide?
N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide has a molecular weight of 413.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]acetamide is sourced from PubChem (CID 109488608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).