butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate

C18H20N2O3S — CID 108886349

IUPACbutyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Nc1ccccc1S
InChIInChI=1S/C18H20N2O3S/c1-2-3-12-23-17(21)13-8-4-5-9-14(13)19-18(22)20-15-10-6-7-11-16(15)24/h4-11,24H,2-3,12H2,1H3,(H2,19,20,22)
InChIKeyAWDRQDKEHXPZDQ-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.58
Rot. Bonds6

About butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate

butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate (PubChem CID 108886349) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
PubChem CID108886349
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namebutyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Nc1ccccc1S
InChIInChI=1S/C18H20N2O3S/c1-2-3-12-23-17(21)13-8-4-5-9-14(13)19-18(22)20-15-10-6-7-11-16(15)24/h4-11,24H,2-3,12H2,1H3,(H2,19,20,22)
InChIKeyAWDRQDKEHXPZDQ-UHFFFAOYSA-N
XLogP4.58
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-[1-(4-hydroxyphenoxy)ethylcarbamoylamino]benzoate
CID 108871020
butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate
CID 108886698
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
CID 3692133
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate?
The IUPAC name of butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate (CID 108886349) is butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate?
The canonical SMILES for butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)Nc1ccccc1S.
What is the InChIKey of butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate?
The InChIKey is AWDRQDKEHXPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-3-12-23-17(21)13-8-4-5-9-14(13)19-18(22)20-15-10-6-7-11-16(15)24/h4-11,24H,2-3,12H2,1H3,(H2,19,20,22).
What are the key properties of butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate?
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate has a molecular weight of 344.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 108886349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).