3-[(4-butoxybenzoyl)carbamothioylamino]benzoate

C19H19N2O4S- — CID 2296288

IUPAC3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)21-19(26)20-15-6-4-5-14(12-15)18(23)24/h4-10,12H,2-3,11H2,1H3,(H,23,24)(H2,20,21,22,26)/p-1
InChIKeyDFWZKZTXLOLEBN-UHFFFAOYSA-M
MW371.44 g/mol
LogP2.36
Rot. Bonds7

About 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate

3-[(4-butoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 2296288) has the molecular formula C19H19N2O4S- and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
PubChem CID2296288
Molecular FormulaC19H19N2O4S-
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)21-19(26)20-15-6-4-5-14(12-15)18(23)24/h4-10,12H,2-3,11H2,1H3,(H,23,24)(H2,20,21,22,26)/p-1
InChIKeyDFWZKZTXLOLEBN-UHFFFAOYSA-M
XLogP2.36
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17194936
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate (CID 2296288) is 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc1.
What is the InChIKey of 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is DFWZKZTXLOLEBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)21-19(26)20-15-6-4-5-14(12-15)18(23)24/h4-10,12H,2-3,11H2,1H3,(H,23,24)(H2,20,21,22,26)/p-1.
What are the key properties of 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate?
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2296288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).