2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid

C13H17NO4S — CID 83041877

IUPAC2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
SMILESCCCC(Oc1ccc(C(N)=S)cc1OC)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-3-4-10(13(15)16)18-9-6-5-8(12(14)19)7-11(9)17-2/h5-7,10H,3-4H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyKEMQMSBODJFFJM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.96
Rot. Bonds7

About 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid

2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid (PubChem CID 83041877) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
PubChem CID83041877
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
SMILESCCCC(Oc1ccc(C(N)=S)cc1OC)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-3-4-10(13(15)16)18-9-6-5-8(12(14)19)7-11(9)17-2/h5-7,10H,3-4H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyKEMQMSBODJFFJM-UHFFFAOYSA-N
XLogP1.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356
2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
CID 55133621
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
CID 83037676
2-[4-(2-aminopropyl)-2-methoxyphenoxy]pentanoic acid
CID 83049966
ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
CID 64663367
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941
2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 116574532
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid?
The IUPAC name of 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid (CID 83041877) is 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid.
What is the SMILES notation for 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid?
The canonical SMILES for 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid is CCCC(Oc1ccc(C(N)=S)cc1OC)C(=O)O.
What is the InChIKey of 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid?
The InChIKey is KEMQMSBODJFFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-4-10(13(15)16)18-9-6-5-8(12(14)19)7-11(9)17-2/h5-7,10H,3-4H2,1-2H3,(H2,14,19)(H,15,16).
What are the key properties of 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid?
2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid is sourced from PubChem (CID 83041877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).