aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide

C32H37BrN9O8S2+ — CID 172960552

IUPACaminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide
SMILESC=CC(N)=O.NC(=O)/C=C/c1ccc(O)c(/C=N/NC(N)=S)c1.NC(=O)/C=C/c1ccc(O)c(C=O)c1.NNC([NH3+])=S.O=Cc1cc(Br)ccc1O
InChIInChI=1S/C11H12N4O2S.C10H9NO3.C7H5BrO2.C3H5NO.CH5N3S/c12-10(17)4-2-7-1-3-9(16)8(5-7)6-14-15-11(13)18;11-10(14)4-2-7-1-3-9(13)8(5-7)6-12;8-6-1-2-7(10)5(3-6)4-9;1-2-3(4)5;2-1(5)4-3/h1-6,16H,(H2,12,17)(H3,13,15,18);1-6,13H,(H2,11,14);1-4,10H;2H,1H2,(H2,4,5);3H2,(H3,2,4,5)/p+1/b4-2+,14-6+;4-2+;;;
InChIKeyPVCLAAJKZLRSFJ-SHPZFRFWSA-O
MW819.74 g/mol
LogP0.36
Rot. Bonds9

About aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide

aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide (PubChem CID 172960552) has the molecular formula C32H37BrN9O8S2+ and a molecular weight of 819.74 g/mol. Its IUPAC name is aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide.

Molecular Properties

Compound Nameaminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide
PubChem CID172960552
Molecular FormulaC32H37BrN9O8S2+
Molecular Weight819.74 g/mol
Exact Mass818.14
IUPAC Nameaminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide
SMILESC=CC(N)=O.NC(=O)/C=C/c1ccc(O)c(/C=N/NC(N)=S)c1.NC(=O)/C=C/c1ccc(O)c(C=O)c1.NNC([NH3+])=S.O=Cc1cc(Br)ccc1O
InChIInChI=1S/C11H12N4O2S.C10H9NO3.C7H5BrO2.C3H5NO.CH5N3S/c12-10(17)4-2-7-1-3-9(16)8(5-7)6-14-15-11(13)18;11-10(14)4-2-7-1-3-9(13)8(5-7)6-12;8-6-1-2-7(10)5(3-6)4-9;1-2-3(4)5;2-1(5)4-3/h1-6,16H,(H2,12,17)(H3,13,15,18);1-6,13H,(H2,11,14);1-4,10H;2H,1H2,(H2,4,5);3H2,(H3,2,4,5)/p+1/b4-2+,14-6+;4-2+;;;
InChIKeyPVCLAAJKZLRSFJ-SHPZFRFWSA-O
XLogP0.36
TPSA340.20 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.74
LogP ≤ 50.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide with MolForge

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Related Compounds

(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide
CID 59104271
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid
CID 172949495
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-hydrazinyl-4-oxobutanamide
CID 135777436
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-9-hydroxyfluorene-9-carboxamide
CID 135544821
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate
CID 168535840
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855

Frequently Asked Questions

What is the IUPAC name of aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide?
The IUPAC name of aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide (CID 172960552) is aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide.
What is the SMILES notation for aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide?
The canonical SMILES for aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide is C=CC(N)=O.NC(=O)/C=C/c1ccc(O)c(/C=N/NC(N)=S)c1.NC(=O)/C=C/c1ccc(O)c(C=O)c1.NNC([NH3+])=S.O=Cc1cc(Br)ccc1O.
What is the InChIKey of aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide?
The InChIKey is PVCLAAJKZLRSFJ-SHPZFRFWSA-O. The full InChI is InChI=1S/C11H12N4O2S.C10H9NO3.C7H5BrO2.C3H5NO.CH5N3S/c12-10(17)4-2-7-1-3-9(16)8(5-7)6-14-15-11(13)18;11-10(14)4-2-7-1-3-9(13)8(5-7)6-12;8-6-1-2-7(10)5(3-6)4-9;1-2-3(4)5;2-1(5)4-3/h1-6,16H,(H2,12,17)(H3,13,15,18);1-6,13H,(H2,11,14);1-4,10H;2H,1H2,(H2,4,5);3H2,(H3,2,4,5)/p+1/b4-2+,14-6+;4-2+;;;.
What are the key properties of aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide?
aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide has a molecular weight of 819.74 g/mol, XLogP of 0.36, 9 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aminocarbamothioylazanium;5-bromo-2-hydroxybenzaldehyde;(E)-3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]prop-2-enamide;(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide;prop-2-enamide is sourced from PubChem (CID 172960552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).