prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate

C11H11BrN4O3S — CID 135635749

IUPACprop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate
SMILESC=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H11BrN4O3S/c1-2-3-20-11(13)15-14-6-7-4-8(12)5-9(10(7)17)16(18)19/h2,4-6,17H,1,3H2,(H2,13,15)/b14-6+
InChIKeySLHJHSKSGYFSFY-MKMNVTDBSA-N
MW359.21 g/mol
LogP2.63
Rot. Bonds5

About prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate

prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate (PubChem CID 135635749) has the molecular formula C11H11BrN4O3S and a molecular weight of 359.21 g/mol. Its IUPAC name is prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate
PubChem CID135635749
Molecular FormulaC11H11BrN4O3S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Nameprop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate
SMILESC=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H11BrN4O3S/c1-2-3-20-11(13)15-14-6-7-4-8(12)5-9(10(7)17)16(18)19/h2,4-6,17H,1,3H2,(H2,13,15)/b14-6+
InChIKeySLHJHSKSGYFSFY-MKMNVTDBSA-N
XLogP2.63
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(2-hydroxy-3-nitrobenzylidene)hydrazinecarboximidamide
CID 135433254
5-Bromo-2-hydroxy-3-nitro-benzaldehyde O-methyl-oxime
CID 136110927
4-Bromo-2-{[(4-bromophenyl)imino]methyl}-6-nitrophenol
CID 1042079
4-Bromo-2-nitro-6-[({4-nitrophenyl}imino)methyl]phenol
CID 3908041
6-[(1E)-2-(4-iodophenyl)-2-azavinyl]-4-bromo-2-nitrophenol
CID 3955529
({4-[(1E)-2-(5-bromo-2-hydroxy-3-nitrophenyl)-1-azavinyl]phenyl}sulfonyl)amino carboxamidine
CID 4017467
6-[(1E)-2-(4-hydroxyphenyl)-2-azavinyl]-4-bromo-2-nitrophenol
CID 3275293
5-Bromo-2-hydroxy-3-nitrobenzaldehyde phenylhydrazone
CID 135614876
6-{(1E)-2-[3-(trifluoromethyl)phenyl]-2-azavinyl}-4-bromo-2-nitrophenol
CID 3506097
6-[(1E)-2-(4-fluorophenyl)-2-azavinyl]-4-bromo-2-nitrophenol
CID 4130930
4-Bromo-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 137085625
4-Bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol
CID 137085879

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate (CID 135635749) is prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate is C=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate?
The InChIKey is SLHJHSKSGYFSFY-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H11BrN4O3S/c1-2-3-20-11(13)15-14-6-7-4-8(12)5-9(10(7)17)16(18)19/h2,4-6,17H,1,3H2,(H2,13,15)/b14-6+.
What are the key properties of prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate?
prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate has a molecular weight of 359.21 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135635749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).