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

C20H22N2O3S — CID 2788313

IUPACbutyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C20H22N2O3S/c1-3-4-11-25-19(24)16-9-6-10-17(13-16)21-20(26)22-18(23)15-8-5-7-14(2)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,22,23,26)
InChIKeyGGJMRIUAJRCRQD-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.08
Rot. Bonds6

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

butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate (PubChem CID 2788313) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
PubChem CID2788313
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namebutyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C20H22N2O3S/c1-3-4-11-25-19(24)16-9-6-10-17(13-16)21-20(26)22-18(23)15-8-5-7-14(2)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,22,23,26)
InChIKeyGGJMRIUAJRCRQD-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-[(2-methylbenzoyl)carbamothioylamino]benzoate
CID 2788311
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187871
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
CID 26164999
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
heptadecyl 3-methylbenzoate
CID 530478
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate (CID 2788313) is butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate is CCCCOC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1.
What is the InChIKey of butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is GGJMRIUAJRCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-4-11-25-19(24)16-9-6-10-17(13-16)21-20(26)22-18(23)15-8-5-7-14(2)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,22,23,26).
What are the key properties of butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate?
butyl 3-[(3-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-[(3-methylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2788313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).