methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate

C12H14ClNO3S — CID 114323041

IUPACmethyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H14ClNO3S/c1-16-11(15)3-2-6-17-10-7-8(13)4-5-9(10)12(14)18/h4-5,7H,2-3,6H2,1H3,(H2,14,18)
InChIKeyQVQJNFRTMPKPAK-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate

methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate (PubChem CID 114323041) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
PubChem CID114323041
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Namemethyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H14ClNO3S/c1-16-11(15)3-2-6-17-10-7-8(13)4-5-9(10)12(14)18/h4-5,7H,2-3,6H2,1H3,(H2,14,18)
InChIKeyQVQJNFRTMPKPAK-UHFFFAOYSA-N
XLogP2.31
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.31
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-carbamothioylphenoxy)butanoate
CID 43378023
methyl 2-(2-carbamoyl-5-chlorophenoxy)acetate
CID 47083412
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
4-chloro-2-[2-(methylamino)ethoxy]benzamide
CID 63082636
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide
CID 114323209
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate?
The IUPAC name of methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate (CID 114323041) is methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate?
The canonical SMILES for methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate is COC(=O)CCCOc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate?
The InChIKey is QVQJNFRTMPKPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-16-11(15)3-2-6-17-10-7-8(13)4-5-9(10)12(14)18/h4-5,7H,2-3,6H2,1H3,(H2,14,18).
What are the key properties of methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate?
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate has a molecular weight of 287.77 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate is sourced from PubChem (CID 114323041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).