1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide

C12H17N3O2S — CID 114653770

IUPAC1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide
SMILESCC(C(=O)N1CCOCC1)n1cccc1C(N)=S
InChIInChI=1S/C12H17N3O2S/c1-9(12(16)14-5-7-17-8-6-14)15-4-2-3-10(15)11(13)18/h2-4,9H,5-8H2,1H3,(H2,13,18)
InChIKeyBPUQUKWLBCZBHH-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.54
Rot. Bonds3

About 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide

1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide (PubChem CID 114653770) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide
PubChem CID114653770
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide
SMILESCC(C(=O)N1CCOCC1)n1cccc1C(N)=S
InChIInChI=1S/C12H17N3O2S/c1-9(12(16)14-5-7-17-8-6-14)15-4-2-3-10(15)11(13)18/h2-4,9H,5-8H2,1H3,(H2,13,18)
InChIKeyBPUQUKWLBCZBHH-UHFFFAOYSA-N
XLogP0.54
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-morpholin-4-yl-2-pyrrol-1-ylpropan-1-one
CID 112690185
2-(2-methylimidazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 63811149
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide
CID 114654145
2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 113408727
1-morpholin-4-yl-2-pyrazol-1-ylpropan-1-one
CID 51076822
1-morpholin-4-yl-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 84602533
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62972948
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
3-amino-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyridin-2-one
CID 97181081
2-[5-(2-aminopropan-2-yl)imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 114707083
(2S)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95303672

Frequently Asked Questions

What is the IUPAC name of 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide?
The IUPAC name of 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide (CID 114653770) is 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide is CC(C(=O)N1CCOCC1)n1cccc1C(N)=S.
What is the InChIKey of 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide?
The InChIKey is BPUQUKWLBCZBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(12(16)14-5-7-17-8-6-14)15-4-2-3-10(15)11(13)18/h2-4,9H,5-8H2,1H3,(H2,13,18).
What are the key properties of 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide?
1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide has a molecular weight of 267.35 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114653770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).