methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate

C10H10ClNO3S — CID 61389131

IUPACmethyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
SMILESCOC(=O)COc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C10H10ClNO3S/c1-14-9(13)5-15-8-3-2-6(10(12)16)4-7(8)11/h2-4H,5H2,1H3,(H2,12,16)
InChIKeyDKYNMUNZHDYIQA-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.53
Rot. Bonds4

About methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate

methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate (PubChem CID 61389131) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
PubChem CID61389131
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Namemethyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
SMILESCOC(=O)COc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C10H10ClNO3S/c1-14-9(13)5-15-8-3-2-6(10(12)16)4-7(8)11/h2-4H,5H2,1H3,(H2,12,16)
InChIKeyDKYNMUNZHDYIQA-UHFFFAOYSA-N
XLogP1.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
2-(4-carbamothioyl-2-chlorophenoxy)-N-carbamoylacetamide
CID 61388966
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 61389078
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
methyl 2-(2-carbamoyl-5-chlorophenoxy)acetate
CID 47083412
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
methyl 2-(2-amino-4-chloro-5-methoxyphenoxy)acetate
CID 89053253
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate?
The IUPAC name of methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate (CID 61389131) is methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate?
The canonical SMILES for methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate is COC(=O)COc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate?
The InChIKey is DKYNMUNZHDYIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-14-9(13)5-15-8-3-2-6(10(12)16)4-7(8)11/h2-4H,5H2,1H3,(H2,12,16).
What are the key properties of methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate?
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate has a molecular weight of 259.71 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate is sourced from PubChem (CID 61389131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).