N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide

C16H15N3O3S — CID 3132650

IUPACN-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-13-9-7-12(8-10-13)15(21)18-19-16(23)17-14(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,21)(H2,17,19,20,23)
InChIKeyAQKSZPZBPSWIIF-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.64
Rot. Bonds3

About N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide

N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 3132650) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID3132650
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-13-9-7-12(8-10-13)15(21)18-19-16(23)17-14(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,21)(H2,17,19,20,23)
InChIKeyAQKSZPZBPSWIIF-UHFFFAOYSA-N
XLogP1.64
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 3132650) is N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is AQKSZPZBPSWIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-13-9-7-12(8-10-13)15(21)18-19-16(23)17-14(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,21)(H2,17,19,20,23).
What are the key properties of N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 329.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3132650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).