4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid

C18H18N2O5S — CID 28688527

IUPAC4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid
SMILESCOc1cc(OC)cc(C(=O)NC(=S)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H18N2O5S/c1-24-14-7-13(8-15(9-14)25-2)16(21)20-18(26)19-10-11-3-5-12(6-4-11)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,19,20,21,26)
InChIKeyAVVGFCZMJNCOMB-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.21
Rot. Bonds6

About 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid

4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid (PubChem CID 28688527) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid
PubChem CID28688527
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid
SMILESCOc1cc(OC)cc(C(=O)NC(=S)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H18N2O5S/c1-24-14-7-13(8-15(9-14)25-2)16(21)20-18(26)19-10-11-3-5-12(6-4-11)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,19,20,21,26)
InChIKeyAVVGFCZMJNCOMB-UHFFFAOYSA-N
XLogP2.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
CID 17230602
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid
CID 2976254
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
3,5-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822912
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid (CID 28688527) is 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid is COc1cc(OC)cc(C(=O)NC(=S)NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid?
The InChIKey is AVVGFCZMJNCOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-24-14-7-13(8-15(9-14)25-2)16(21)20-18(26)19-10-11-3-5-12(6-4-11)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,19,20,21,26).
What are the key properties of 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid?
4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid is sourced from PubChem (CID 28688527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).