2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid

C14H18N2O4S — CID 106430641

IUPAC2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
SMILESC=CCSCCNC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-2-7-21-8-6-15-14(19)16-11-4-3-5-12(9-11)20-10-13(17)18/h2-5,9H,1,6-8,10H2,(H,17,18)(H2,15,16,19)
InChIKeySTWGCYCTPJVCHA-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.19
Rot. Bonds9

About 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid

2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid (PubChem CID 106430641) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
PubChem CID106430641
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
SMILESC=CCSCCNC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-2-7-21-8-6-15-14(19)16-11-4-3-5-12(9-11)20-10-13(17)18/h2-5,9H,1,6-8,10H2,(H,17,18)(H2,15,16,19)
InChIKeySTWGCYCTPJVCHA-UHFFFAOYSA-N
XLogP2.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyethylcarbamoylamino)phenoxy]acetic acid
CID 61186992
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
CID 122077767
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
CID 106222868
2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
CID 116644726
2-[3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenoxy]acetic acid
CID 61199513
1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890
2-[3-(furan-2-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 61188088
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
CID 61188461
2-[3-(thiophen-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63244370

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid (CID 106430641) is 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid is C=CCSCCNC(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid?
The InChIKey is STWGCYCTPJVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-7-21-8-6-15-14(19)16-11-4-3-5-12(9-11)20-10-13(17)18/h2-5,9H,1,6-8,10H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid?
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid is sourced from PubChem (CID 106430641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).