2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide

C11H13BrN4O3S — CID 57363032

IUPAC2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=NNC(N)=S)cc(Br)c1OCC(N)=O
InChIInChI=1S/C11H13BrN4O3S/c1-18-8-3-6(4-15-16-11(14)20)2-7(12)10(8)19-5-9(13)17/h2-4H,5H2,1H3,(H2,13,17)(H3,14,16,20)
InChIKeyNBTGBIWECGJDNY-UHFFFAOYSA-N
MW361.22 g/mol
LogP0.49
Rot. Bonds6

About 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide

2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide (PubChem CID 57363032) has the molecular formula C11H13BrN4O3S and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
PubChem CID57363032
Molecular FormulaC11H13BrN4O3S
Molecular Weight361.22 g/mol
Exact Mass359.99
IUPAC Name2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=NNC(N)=S)cc(Br)c1OCC(N)=O
InChIInChI=1S/C11H13BrN4O3S/c1-18-8-3-6(4-15-16-11(14)20)2-7(12)10(8)19-5-9(13)17/h2-4H,5H2,1H3,(H2,13,17)(H3,14,16,20)
InChIKeyNBTGBIWECGJDNY-UHFFFAOYSA-N
XLogP0.49
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126263379
2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 840658
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781
[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
CID 5124817
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide (CID 57363032) is 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide is COc1cc(C=NNC(N)=S)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide?
The InChIKey is NBTGBIWECGJDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3S/c1-18-8-3-6(4-15-16-11(14)20)2-7(12)10(8)19-5-9(13)17/h2-4H,5H2,1H3,(H2,13,17)(H3,14,16,20).
What are the key properties of 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide?
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide has a molecular weight of 361.22 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 57363032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).