2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

C18H18N2O4S — CID 1327370

IUPAC2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18N2O4S/c1-11(2)24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyPHQWTVMXXYWXML-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.30
Rot. Bonds5

About 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 1327370) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID1327370
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18N2O4S/c1-11(2)24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyPHQWTVMXXYWXML-UHFFFAOYSA-N
XLogP3.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 42427343
N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17313819
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (CID 1327370) is 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is PHQWTVMXXYWXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11(2)24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 358.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1327370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).