4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid

C17H18N2O3S — CID 17284489

IUPAC4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
SMILESCCOc1ccc(NC(=S)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-15-9-7-14(8-10-15)19-17(23)18-11-12-3-5-13(6-4-12)16(20)21/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyWTHDKRWWQFABHX-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.27
Rot. Bonds6

About 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid

4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid (PubChem CID 17284489) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
PubChem CID17284489
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
SMILESCCOc1ccc(NC(=S)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-15-9-7-14(8-10-15)19-17(23)18-11-12-3-5-13(6-4-12)16(20)21/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyWTHDKRWWQFABHX-UHFFFAOYSA-N
XLogP3.27
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxyphenyl)carbamoylamino]benzoic acid
CID 108874268
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
1-(4-acetylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884380
1-N-benzyl-4-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109046738
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
4-N-(4-ethoxyphenyl)-1-N-[(4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046981
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid (CID 17284489) is 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid is CCOc1ccc(NC(=S)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid?
The InChIKey is WTHDKRWWQFABHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-22-15-9-7-14(8-10-15)19-17(23)18-11-12-3-5-13(6-4-12)16(20)21/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,23).
What are the key properties of 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid?
4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid is sourced from PubChem (CID 17284489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).