2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid

C18H17ClN2O4S — CID 4507063

IUPAC2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1C
InChIInChI=1S/C18H17ClN2O4S/c1-10-3-5-13(7-11(10)2)25-9-16(22)21-18(26)20-12-4-6-15(19)14(8-12)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyINURPXSSHDYHKA-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.55
Rot. Bonds5

About 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid

2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 4507063) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID4507063
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1C
InChIInChI=1S/C18H17ClN2O4S/c1-10-3-5-13(7-11(10)2)25-9-16(22)21-18(26)20-12-4-6-15(19)14(8-12)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyINURPXSSHDYHKA-UHFFFAOYSA-N
XLogP3.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.55
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-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea
CID 8655021
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid
CID 4507708
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
2-chloro-5-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 10406316
3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4505228
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
N-(3,5-dichlorophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 879851
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
CID 1328323

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid (CID 4507063) is 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid is Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1C.
What is the InChIKey of 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is INURPXSSHDYHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-10-3-5-13(7-11(10)2)25-9-16(22)21-18(26)20-12-4-6-15(19)14(8-12)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 392.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 4507063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).