2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate

C35H38N4O6S2 — CID 161197284

IUPAC2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate
SMILESCN(CCc1ccccc1O)C(=S)Nc1ccccc1C(=O)O.COC(=O)c1ccccc1NC(=S)N(C)CCc1ccccc1O
InChIInChI=1S/C18H20N2O3S.C17H18N2O3S/c1-20(12-11-13-7-3-6-10-16(13)21)18(24)19-15-9-5-4-8-14(15)17(22)23-2;1-19(11-10-12-6-2-5-9-15(12)20)17(23)18-14-8-4-3-7-13(14)16(21)22/h3-10,21H,11-12H2,1-2H3,(H,19,24);2-9,20H,10-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyUUNATTRYWKFUBM-UHFFFAOYSA-N
MW674.85 g/mol
LogP6.01
Rot. Bonds10

About 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate

2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate (PubChem CID 161197284) has the molecular formula C35H38N4O6S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate.

Molecular Properties

Compound Name2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate
PubChem CID161197284
Molecular FormulaC35H38N4O6S2
Molecular Weight674.85 g/mol
Exact Mass674.22
IUPAC Name2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate
SMILESCN(CCc1ccccc1O)C(=S)Nc1ccccc1C(=O)O.COC(=O)c1ccccc1NC(=S)N(C)CCc1ccccc1O
InChIInChI=1S/C18H20N2O3S.C17H18N2O3S/c1-20(12-11-13-7-3-6-10-16(13)21)18(24)19-15-9-5-4-8-14(15)17(22)23-2;1-19(11-10-12-6-2-5-9-15(12)20)17(23)18-14-8-4-3-7-13(14)16(21)22/h3-10,21H,11-12H2,1-2H3,(H,19,24);2-9,20H,10-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyUUNATTRYWKFUBM-UHFFFAOYSA-N
XLogP6.01
TPSA134.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 56.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 78916667
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
methyl 2-[[2-(N-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512391
methyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 3539117
dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
CID 46506395
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
methyl 2-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108512458
methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate
CID 135439509
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate?
The IUPAC name of 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate (CID 161197284) is 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate.
What is the SMILES notation for 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate?
The canonical SMILES for 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate is CN(CCc1ccccc1O)C(=S)Nc1ccccc1C(=O)O.COC(=O)c1ccccc1NC(=S)N(C)CCc1ccccc1O.
What is the InChIKey of 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate?
The InChIKey is UUNATTRYWKFUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.C17H18N2O3S/c1-20(12-11-13-7-3-6-10-16(13)21)18(24)19-15-9-5-4-8-14(15)17(22)23-2;1-19(11-10-12-6-2-5-9-15(12)20)17(23)18-14-8-4-3-7-13(14)16(21)22/h3-10,21H,11-12H2,1-2H3,(H,19,24);2-9,20H,10-11H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate?
2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate has a molecular weight of 674.85 g/mol, XLogP of 6.01, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoic acid;methyl 2-[[2-(2-hydroxyphenyl)ethyl-methylcarbamothioyl]amino]benzoate is sourced from PubChem (CID 161197284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).