butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate

C20H22N2O3S — CID 2788311

IUPACbutyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C20H22N2O3S/c1-3-4-12-25-19(24)15-9-7-10-16(13-15)21-20(26)22-18(23)17-11-6-5-8-14(17)2/h5-11,13H,3-4,12H2,1-2H3,(H2,21,22,23,26)
InChIKeyWXEGMARZSCOGJX-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.08
Rot. Bonds6

About butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate

butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate (PubChem CID 2788311) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate
PubChem CID2788311
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namebutyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C20H22N2O3S/c1-3-4-12-25-19(24)15-9-7-10-16(13-15)21-20(26)22-18(23)17-11-6-5-8-14(17)2/h5-11,13H,3-4,12H2,1-2H3,(H2,21,22,23,26)
InChIKeyWXEGMARZSCOGJX-UHFFFAOYSA-N
XLogP4.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
CID 2788313
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187871
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate (CID 2788311) is butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate is CCCCOC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1.
What is the InChIKey of butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is WXEGMARZSCOGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-4-12-25-19(24)15-9-7-10-16(13-15)21-20(26)22-18(23)17-11-6-5-8-14(17)2/h5-11,13H,3-4,12H2,1-2H3,(H2,21,22,23,26).
What are the key properties of butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate?
butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 370.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2788311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).