methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate

C14H17FN2O3S — CID 115534921

IUPACmethyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2ccc(F)cc2C(N)=S)CCO1
InChIInChI=1S/C14H17FN2O3S/c1-19-13(18)7-10-8-17(4-5-20-10)12-3-2-9(15)6-11(12)14(16)21/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,21)
InChIKeySPLXJZWISBCTSO-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.23
Rot. Bonds4

About methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate

methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate (PubChem CID 115534921) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate
PubChem CID115534921
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Namemethyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2ccc(F)cc2C(N)=S)CCO1
InChIInChI=1S/C14H17FN2O3S/c1-19-13(18)7-10-8-17(4-5-20-10)12-3-2-9(15)6-11(12)14(16)21/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,21)
InChIKeySPLXJZWISBCTSO-UHFFFAOYSA-N
XLogP1.23
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-carbamoyl-4-fluorophenyl)morpholin-2-yl]acetic acid
CID 66433243
1-[5-fluoro-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 175171832
2-(2-ethylmorpholin-4-yl)-5-fluorobenzaldehyde
CID 43562829
methyl 4-(2-carbamothioyl-4-fluorophenyl)morpholine-3-carboxylate
CID 104774669
methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
CID 166237857
methyl 2-[4-(3-carbamoyl-2-pyridinyl)morpholin-2-yl]acetate
CID 79770247
methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate
CID 79764169
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63978435
2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
CID 63673755
5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114776979
methyl 2-[4-(4-cyano-3-fluorophenyl)morpholin-2-yl]acetate
CID 115534647
2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate (CID 115534921) is methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate is COC(=O)CC1CN(c2ccc(F)cc2C(N)=S)CCO1.
What is the InChIKey of methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate?
The InChIKey is SPLXJZWISBCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-19-13(18)7-10-8-17(4-5-20-10)12-3-2-9(15)6-11(12)14(16)21/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,21).
What are the key properties of methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate?
methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate has a molecular weight of 312.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate is sourced from PubChem (CID 115534921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).