N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide

C15H13N3O3S — CID 137061565

IUPACN-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide
SMILESO=[N+]([O-])c1ccc(O)c(/C=N\NC(=S)Cc2ccccc2)c1
InChIInChI=1S/C15H13N3O3S/c19-14-7-6-13(18(20)21)9-12(14)10-16-17-15(22)8-11-4-2-1-3-5-11/h1-7,9-10,19H,8H2,(H,17,22)/b16-10-
InChIKeyPDTFIAGWAGDHCW-YBEGLDIGSA-N
MW315.35 g/mol
LogP2.79
Rot. Bonds5

About N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide

N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide (PubChem CID 137061565) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide
PubChem CID137061565
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide
SMILESO=[N+]([O-])c1ccc(O)c(/C=N\NC(=S)Cc2ccccc2)c1
InChIInChI=1S/C15H13N3O3S/c19-14-7-6-13(18(20)21)9-12(14)10-16-17-15(22)8-11-4-2-1-3-5-11/h1-7,9-10,19H,8H2,(H,17,22)/b16-10-
InChIKeyPDTFIAGWAGDHCW-YBEGLDIGSA-N
XLogP2.79
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137180707
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 3098486
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 5008121
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 135472388
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
2-N,5-N-bis[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4111159
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135627954

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide?
The IUPAC name of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide (CID 137061565) is N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide is O=[N+]([O-])c1ccc(O)c(/C=N\NC(=S)Cc2ccccc2)c1.
What is the InChIKey of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide?
The InChIKey is PDTFIAGWAGDHCW-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-14-7-6-13(18(20)21)9-12(14)10-16-17-15(22)8-11-4-2-1-3-5-11/h1-7,9-10,19H,8H2,(H,17,22)/b16-10-.
What are the key properties of N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide?
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide has a molecular weight of 315.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide is sourced from PubChem (CID 137061565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).