4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide

C21H24FN3O2S — CID 94840333

IUPAC4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide
SMILESC[C@H]1CN(c2ccc(CNC(=O)c3ccc(C(N)=S)cc3)cc2F)C[C@H](C)O1
InChIInChI=1S/C21H24FN3O2S/c1-13-11-25(12-14(2)27-13)19-8-3-15(9-18(19)22)10-24-21(26)17-6-4-16(5-7-17)20(23)28/h3-9,13-14H,10-12H2,1-2H3,(H2,23,28)(H,24,26)/t13-,14-/m0/s1
InChIKeyFQCLTEYFLKULCT-KBPBESRZSA-N
MW401.51 g/mol
LogP3.00
Rot. Bonds5

About 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide

4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide (PubChem CID 94840333) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide
PubChem CID94840333
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide
SMILESC[C@H]1CN(c2ccc(CNC(=O)c3ccc(C(N)=S)cc3)cc2F)C[C@H](C)O1
InChIInChI=1S/C21H24FN3O2S/c1-13-11-25(12-14(2)27-13)19-8-3-15(9-18(19)22)10-24-21(26)17-6-4-16(5-7-17)20(23)28/h3-9,13-14H,10-12H2,1-2H3,(H2,23,28)(H,24,26)/t13-,14-/m0/s1
InChIKeyFQCLTEYFLKULCT-KBPBESRZSA-N
XLogP3.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.00
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

N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3,4-dimethylbenzamide
CID 55876400
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 55876538
N-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 52534775
5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]furan-2-carboxamide
CID 55877945
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]cyclobutanecarboxamide
CID 47062619
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-methylfuran-2-carboxamide
CID 94617347
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 166203769
3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 55993730
1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-[(2R)-2-hydroxypropyl]urea
CID 94679072
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboxamide
CID 60551160
N-[3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 55877442

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide?
The IUPAC name of 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide (CID 94840333) is 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide.
What is the SMILES notation for 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide?
The canonical SMILES for 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide is C[C@H]1CN(c2ccc(CNC(=O)c3ccc(C(N)=S)cc3)cc2F)C[C@H](C)O1.
What is the InChIKey of 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide?
The InChIKey is FQCLTEYFLKULCT-KBPBESRZSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-13-11-25(12-14(2)27-13)19-8-3-15(9-18(19)22)10-24-21(26)17-6-4-16(5-7-17)20(23)28/h3-9,13-14H,10-12H2,1-2H3,(H2,23,28)(H,24,26)/t13-,14-/m0/s1.
What are the key properties of 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide?
4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide has a molecular weight of 401.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide is sourced from PubChem (CID 94840333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).