2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide

C17H17BrN4O2S — CID 5454865

IUPAC2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N\NC(N)=S
InChIInChI=1S/C17H17BrN4O2S/c1-11-4-2-3-5-14(11)21-16(23)10-24-15-7-6-13(18)8-12(15)9-20-22-17(19)25/h2-9H,10H2,1H3,(H,21,23)(H3,19,22,25)/b20-9-
InChIKeyNSTUHQFIWAPWSX-UKWGHVSLSA-N
MW421.32 g/mol
LogP2.94
Rot. Bonds6

About 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 5454865) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID5454865
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N\NC(N)=S
InChIInChI=1S/C17H17BrN4O2S/c1-11-4-2-3-5-14(11)21-16(23)10-24-15-7-6-13(18)8-12(15)9-20-22-17(19)25/h2-9H,10H2,1H3,(H,21,23)(H3,19,22,25)/b20-9-
InChIKeyNSTUHQFIWAPWSX-UKWGHVSLSA-N
XLogP2.94
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126277150
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360
2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 168533283
N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126171649
N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126168770
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126270238
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126158974
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126161516
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165008

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 5454865) is 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N\NC(N)=S.
What is the InChIKey of 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is NSTUHQFIWAPWSX-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-11-4-2-3-5-14(11)21-16(23)10-24-15-7-6-13(18)8-12(15)9-20-22-17(19)25/h2-9H,10H2,1H3,(H,21,23)(H3,19,22,25)/b20-9-.
What are the key properties of 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 421.32 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 5454865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).