N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide

C16H15N3O2S — CID 27046656

IUPACN-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide
SMILESCc1ccc(C(=NC(=S)NC(=O)c2ccccc2)NO)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-7-9-12(10-8-11)14(19-21)17-16(22)18-15(20)13-5-3-2-4-6-13/h2-10,21H,1H3,(H2,17,18,19,20,22)
InChIKeyCSAJXLRUSZEWAF-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.44
Rot. Bonds2

About N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide

N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide (PubChem CID 27046656) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide
PubChem CID27046656
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide
SMILESCc1ccc(C(=NC(=S)NC(=O)c2ccccc2)NO)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-7-9-12(10-8-11)14(19-21)17-16(22)18-15(20)13-5-3-2-4-6-13/h2-10,21H,1H3,(H2,17,18,19,20,22)
InChIKeyCSAJXLRUSZEWAF-UHFFFAOYSA-N
XLogP2.44
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide?
The IUPAC name of N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide (CID 27046656) is N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide?
The canonical SMILES for N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide is Cc1ccc(C(=NC(=S)NC(=O)c2ccccc2)NO)cc1.
What is the InChIKey of N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide?
The InChIKey is CSAJXLRUSZEWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-7-9-12(10-8-11)14(19-21)17-16(22)18-15(20)13-5-3-2-4-6-13/h2-10,21H,1H3,(H2,17,18,19,20,22).
What are the key properties of N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide?
N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide has a molecular weight of 313.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(hydroxyamino)-(4-methylphenyl)methylidene]carbamothioyl]benzamide is sourced from PubChem (CID 27046656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).