methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate

C12H14ClFN2O2S — CID 9053459

IUPACmethyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O2S/c1-18-11(17)3-2-6-15-12(19)16-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H2,15,16,19)
InChIKeyLBUBGVQMHXDJCF-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.72
Rot. Bonds5

About methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate

methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate (PubChem CID 9053459) has the molecular formula C12H14ClFN2O2S and a molecular weight of 304.77 g/mol. Its IUPAC name is methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
PubChem CID9053459
Molecular FormulaC12H14ClFN2O2S
Molecular Weight304.77 g/mol
Exact Mass304.04
IUPAC Namemethyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O2S/c1-18-11(17)3-2-6-15-12(19)16-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H2,15,16,19)
InChIKeyLBUBGVQMHXDJCF-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
CID 9094192
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
1-(4-chloro-2-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47032179
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
N-butyl-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999475
methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
CID 9053925
methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
CID 9053745
N'-(4-chloro-2-fluorophenyl)-N-pentyloxamide
CID 44999477
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
N'-(4-chloro-2-fluorophenyl)-N-hexyloxamide
CID 47148084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate (CID 9053459) is methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate is COC(=O)CCCNC(=S)Nc1ccc(Cl)cc1F.
What is the InChIKey of methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate?
The InChIKey is LBUBGVQMHXDJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2S/c1-18-11(17)3-2-6-15-12(19)16-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H2,15,16,19).
What are the key properties of methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate?
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate has a molecular weight of 304.77 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 9053459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).