N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide

C19H26N4O3S — CID 4994379

IUPACN-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCc1cc(OCC2CN(C(=S)NCc3ccco3)CCO2)nc(C(C)C)n1
InChIInChI=1S/C19H26N4O3S/c1-13(2)18-21-14(3)9-17(22-18)26-12-16-11-23(6-8-25-16)19(27)20-10-15-5-4-7-24-15/h4-5,7,9,13,16H,6,8,10-12H2,1-3H3,(H,20,27)
InChIKeyOLLLHQBURYNDIO-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.66
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide

N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide (PubChem CID 4994379) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
PubChem CID4994379
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCc1cc(OCC2CN(C(=S)NCc3ccco3)CCO2)nc(C(C)C)n1
InChIInChI=1S/C19H26N4O3S/c1-13(2)18-21-14(3)9-17(22-18)26-12-16-11-23(6-8-25-16)19(27)20-10-15-5-4-7-24-15/h4-5,7,9,13,16H,6,8,10-12H2,1-3H3,(H,20,27)
InChIKeyOLLLHQBURYNDIO-UHFFFAOYSA-N
XLogP2.66
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
CID 3714271
N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
CID 3575065
methyl N-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethyl]carbamate
CID 4988484
2-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4984191
1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3863178
methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 4577778
(2S)-2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 95284417
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
CID 3749798
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
CID 3765705
N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
CID 3740898

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide (CID 4994379) is N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide is Cc1cc(OCC2CN(C(=S)NCc3ccco3)CCO2)nc(C(C)C)n1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
The InChIKey is OLLLHQBURYNDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13(2)18-21-14(3)9-17(22-18)26-12-16-11-23(6-8-25-16)19(27)20-10-15-5-4-7-24-15/h4-5,7,9,13,16H,6,8,10-12H2,1-3H3,(H,20,27).
What are the key properties of N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide has a molecular weight of 390.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 4994379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).