4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate

C18H17N2O4S- — CID 7283310

IUPAC4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-11-7-12(2)9-15(8-11)24-10-16(21)20-18(25)19-14-5-3-13(4-6-14)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyFPJOVUQOSACWAE-UHFFFAOYSA-M
MW357.41 g/mol
LogP1.56
Rot. Bonds5

About 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate

4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 7283310) has the molecular formula C18H17N2O4S- and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID7283310
Molecular FormulaC18H17N2O4S-
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-11-7-12(2)9-15(8-11)24-10-16(21)20-18(25)19-14-5-3-13(4-6-14)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyFPJOVUQOSACWAE-UHFFFAOYSA-M
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3515885
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
methyl 2-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 2975656
2-(3,5-dimethylphenoxy)-N-(4-iodophenyl)acetamide
CID 2554425
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
methyl 2-[[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 9049177
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4635154
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
N-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235341

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate (CID 7283310) is 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate is Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is FPJOVUQOSACWAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O4S/c1-11-7-12(2)9-15(8-11)24-10-16(21)20-18(25)19-14-5-3-13(4-6-14)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1.
What are the key properties of 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate?
4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 357.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 7283310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).