2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid

C17H16N2O4S — CID 5278696

IUPAC2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCOC(=S)Nc1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-15(13-8-4-5-9-14(13)16(21)22)18-10-11-23-17(24)19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20)(H,19,24)(H,21,22)
InChIKeyLKZRYYAOPZEOBJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid

2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid (PubChem CID 5278696) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid
PubChem CID5278696
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCOC(=S)Nc1ccccc1
InChIInChI=1S/C17H16N2O4S/c20-15(13-8-4-5-9-14(13)16(21)22)18-10-11-23-17(24)19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20)(H,19,24)(H,21,22)
InChIKeyLKZRYYAOPZEOBJ-UHFFFAOYSA-N
XLogP2.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
CID 42603458
2-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218177
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid
CID 42604248
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
1-N-butyl-2-N-phenylbenzene-1,2-dicarboxamide
CID 13492483
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
2-[[4-(propylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218704
2-(trimethylsilylmethylcarbamoyl)benzoic acid
CID 59089159
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2-(nonylcarbamoyl)benzoic acid
CID 177437719

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid (CID 5278696) is 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCCOC(=S)Nc1ccccc1.
What is the InChIKey of 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid?
The InChIKey is LKZRYYAOPZEOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-15(13-8-4-5-9-14(13)16(21)22)18-10-11-23-17(24)19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20)(H,19,24)(H,21,22).
What are the key properties of 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid?
2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 5278696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).