pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate

C14H18ClFN2O2S — CID 3863219

IUPACpentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
SMILESCCCCCOC(=O)CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O2S/c1-2-3-4-7-20-13(19)9-17-14(21)18-10-5-6-12(16)11(15)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,17,18,21)
InChIKeyISHOWDWCMCKGGW-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.50
Rot. Bonds7

About pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate

pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate (PubChem CID 3863219) has the molecular formula C14H18ClFN2O2S and a molecular weight of 332.83 g/mol. Its IUPAC name is pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate.

Molecular Properties

Compound Namepentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
PubChem CID3863219
Molecular FormulaC14H18ClFN2O2S
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC Namepentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
SMILESCCCCCOC(=O)CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O2S/c1-2-3-4-7-20-13(19)9-17-14(21)18-10-5-6-12(16)11(15)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,17,18,21)
InChIKeyISHOWDWCMCKGGW-UHFFFAOYSA-N
XLogP3.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.50
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

butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
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CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
CID 3736152
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672
2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790864
4-butoxy-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]benzamide
CID 7973711
N'-(3-chloro-4-fluorophenyl)-N-pentylpropanediamide
CID 108951922
(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
CID 9095750

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate?
The IUPAC name of pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate (CID 3863219) is pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate.
What is the SMILES notation for pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate?
The canonical SMILES for pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate is CCCCCOC(=O)CNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate?
The InChIKey is ISHOWDWCMCKGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2S/c1-2-3-4-7-20-13(19)9-17-14(21)18-10-5-6-12(16)11(15)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,17,18,21).
What are the key properties of pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate?
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate has a molecular weight of 332.83 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate is sourced from PubChem (CID 3863219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).