3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide

C15H15N3O2S — CID 43333027

IUPAC3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2cccc(/C(N)=N/O)c2)c1
InChIInChI=1S/C15H15N3O2S/c1-21-13-7-3-6-12(9-13)17-15(19)11-5-2-4-10(8-11)14(16)18-20/h2-9,20H,1H3,(H2,16,18)(H,17,19)
InChIKeyOHFZHNJOTXTYJI-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.76
Rot. Bonds4

About 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide

3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 43333027) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide
PubChem CID43333027
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2cccc(/C(N)=N/O)c2)c1
InChIInChI=1S/C15H15N3O2S/c1-21-13-7-3-6-12(9-13)17-15(19)11-5-2-4-10(8-11)14(16)18-20/h2-9,20H,1H3,(H2,16,18)(H,17,19)
InChIKeyOHFZHNJOTXTYJI-UHFFFAOYSA-N
XLogP2.76
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(carbamoylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 9068240
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-iodophenyl)benzamide
CID 43332947
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
3,5-difluoro-4-hydrazinyl-N-(3-methylsulfanylphenyl)benzamide
CID 63186134
3-hydroxy-4-iodo-N-(3-methylsulfanylphenyl)benzamide
CID 104627461
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methylpyridine-3-carboxamide
CID 77072600
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233
N-(3-methylsulfanylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9402797

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide (CID 43333027) is 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2cccc(/C(N)=N/O)c2)c1.
What is the InChIKey of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is OHFZHNJOTXTYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-21-13-7-3-6-12(9-13)17-15(19)11-5-2-4-10(8-11)14(16)18-20/h2-9,20H,1H3,(H2,16,18)(H,17,19).
What are the key properties of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide?
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 301.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 43333027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).