methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate

C17H16N2O3S — CID 881867

IUPACmethyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O3S/c1-11-7-9-12(10-8-11)15(20)19-17(23)18-14-6-4-3-5-13(14)16(21)22-2/h3-10H,1-2H3,(H2,18,19,20,23)
InChIKeyKOBCAIVFDHVLSD-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate

methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate (PubChem CID 881867) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate
PubChem CID881867
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O3S/c1-11-7-9-12(10-8-11)15(20)19-17(23)18-14-6-4-3-5-13(14)16(21)22-2/h3-10H,1-2H3,(H2,18,19,20,23)
InChIKeyKOBCAIVFDHVLSD-UHFFFAOYSA-N
XLogP2.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl n-acetylanthranilate
CID 17623
2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Methyl 2-[(2-methyl-1-oxopropyl)amino]benzoate
CID 829361
Ethyl 4-({[(2-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
CID 881603
2-Fluorobenzyl 2-(acetylamino)benzoate
CID 1262491
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
Methyl 3-thioureidobenzoate
CID 726316
Methyl 2-benzamidobenzoate
CID 347181
Benzoic acid, 2-[(1-oxopropyl)amino]-, methyl ester
CID 117564
Methyl 2-(acetylcarbamothioylamino)benzoate
CID 833655
Ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate
CID 934661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate (CID 881867) is methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is KOBCAIVFDHVLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-7-9-12(10-8-11)15(20)19-17(23)18-14-6-4-3-5-13(14)16(21)22-2/h3-10H,1-2H3,(H2,18,19,20,23).
What are the key properties of methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate?
methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 328.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 881867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).