methyl 4-(2-carbamothioylphenoxy)butanoate

C12H15NO3S — CID 43378023

IUPACmethyl 4-(2-carbamothioylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccccc1C(N)=S
InChIInChI=1S/C12H15NO3S/c1-15-11(14)7-4-8-16-10-6-3-2-5-9(10)12(13)17/h2-3,5-6H,4,7-8H2,1H3,(H2,13,17)
InChIKeyBGMNKNJFACAGOC-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-(2-carbamothioylphenoxy)butanoate

methyl 4-(2-carbamothioylphenoxy)butanoate (PubChem CID 43378023) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 4-(2-carbamothioylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-carbamothioylphenoxy)butanoate
PubChem CID43378023
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 4-(2-carbamothioylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccccc1C(N)=S
InChIInChI=1S/C12H15NO3S/c1-15-11(14)7-4-8-16-10-6-3-2-5-9(10)12(13)17/h2-3,5-6H,4,7-8H2,1H3,(H2,13,17)
InChIKeyBGMNKNJFACAGOC-UHFFFAOYSA-N
XLogP1.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
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

methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
3-(2-carbamothioylphenoxy)-N-ethylpropanamide
CID 62324611
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-(4-amino-4-sulfanylidenebutoxy)benzamide
CID 24698755
2-hexoxybenzenecarbothioamide
CID 22684505
2-nonoxybenzenecarbothioamide
CID 43129448
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamothioylphenoxy)butanoate?
The IUPAC name of methyl 4-(2-carbamothioylphenoxy)butanoate (CID 43378023) is methyl 4-(2-carbamothioylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-carbamothioylphenoxy)butanoate?
The canonical SMILES for methyl 4-(2-carbamothioylphenoxy)butanoate is COC(=O)CCCOc1ccccc1C(N)=S.
What is the InChIKey of methyl 4-(2-carbamothioylphenoxy)butanoate?
The InChIKey is BGMNKNJFACAGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-15-11(14)7-4-8-16-10-6-3-2-5-9(10)12(13)17/h2-3,5-6H,4,7-8H2,1H3,(H2,13,17).
What are the key properties of methyl 4-(2-carbamothioylphenoxy)butanoate?
methyl 4-(2-carbamothioylphenoxy)butanoate has a molecular weight of 253.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamothioylphenoxy)butanoate is sourced from PubChem (CID 43378023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).