4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide

C14H18FN3O2S — CID 83098928

IUPAC4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1Cc1cc(F)cc(C(N)=S)c1
InChIInChI=1S/C14H18FN3O2S/c1-17-14(19)12-8-20-3-2-18(12)7-9-4-10(13(16)21)6-11(15)5-9/h4-6,12H,2-3,7-8H2,1H3,(H2,16,21)(H,17,19)
InChIKeyUVKPBZQVCGSZKS-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.41
Rot. Bonds4

About 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide

4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide (PubChem CID 83098928) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
PubChem CID83098928
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1Cc1cc(F)cc(C(N)=S)c1
InChIInChI=1S/C14H18FN3O2S/c1-17-14(19)12-8-20-3-2-18(12)7-9-4-10(13(16)21)6-11(15)5-9/h4-6,12H,2-3,7-8H2,1H3,(H2,16,21)(H,17,19)
InChIKeyUVKPBZQVCGSZKS-UHFFFAOYSA-N
XLogP0.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-3-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83106722
4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 103350002
4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83099483
4-[(2-amino-4-pyridinyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83103647
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-methylmorpholine-3-carboxamide
CID 83106163
4-[(3-cyano-5-fluorophenyl)methyl]-N-ethylmorpholine-3-carboxamide
CID 83098273
4-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methylmorpholine-3-carboxamide
CID 107113577
4-[3-(4-fluorophenyl)-2-oxopropyl]-N-methylmorpholine-3-carboxamide
CID 83101284
potassium trifluoro-[[3-(methylcarbamoyl)morpholin-4-yl]methyl]boranuide
CID 83104353
4-[(2-amino-6-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83106086
4-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-N-methylmorpholine-3-carboxamide
CID 83098389
4-[2-(3,4-difluorophenyl)-2-oxoethyl]-N-methylmorpholine-3-carboxamide
CID 83101984

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide (CID 83098928) is 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1Cc1cc(F)cc(C(N)=S)c1.
What is the InChIKey of 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide?
The InChIKey is UVKPBZQVCGSZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-17-14(19)12-8-20-3-2-18(12)7-9-4-10(13(16)21)6-11(15)5-9/h4-6,12H,2-3,7-8H2,1H3,(H2,16,21)(H,17,19).
What are the key properties of 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide?
4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 83098928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).