4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate

C18H17N2O4S- — CID 7316263

IUPAC4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-11(2)24-15-5-3-4-13(10-15)16(21)20-18(25)19-14-8-6-12(7-9-14)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeySFKKTFRAFXTVAR-UHFFFAOYSA-M
MW357.41 g/mol
LogP1.96
Rot. Bonds5

About 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate

4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate (PubChem CID 7316263) has the molecular formula C18H17N2O4S- and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
PubChem CID7316263
Molecular FormulaC18H17N2O4S-
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-11(2)24-15-5-3-4-13(10-15)16(21)20-18(25)19-14-8-6-12(7-9-14)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeySFKKTFRAFXTVAR-UHFFFAOYSA-M
XLogP1.96
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 3737122
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 1339102
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142671
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142676

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate (CID 7316263) is 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is SFKKTFRAFXTVAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O4S/c1-11(2)24-15-5-3-4-13(10-15)16(21)20-18(25)19-14-8-6-12(7-9-14)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1.
What are the key properties of 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 357.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 7316263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).