1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea

C13H25N3O4S — CID 71894810

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
SMILESCC(CN1CCOCC1)NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O4S/c1-11(9-16-3-5-20-6-4-16)15-13(17)14-8-12-2-7-21(18,19)10-12/h11-12H,2-10H2,1H3,(H2,14,15,17)
InChIKeyNFZMRCKHBDMRIL-UHFFFAOYSA-N
MW319.43 g/mol
LogP-0.56
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea (PubChem CID 71894810) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
PubChem CID71894810
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
SMILESCC(CN1CCOCC1)NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O4S/c1-11(9-16-3-5-20-6-4-16)15-13(17)14-8-12-2-7-21(18,19)10-12/h11-12H,2-10H2,1H3,(H2,14,15,17)
InChIKeyNFZMRCKHBDMRIL-UHFFFAOYSA-N
XLogP-0.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 51082704
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 100848596
1-(1-morpholin-4-ylpropan-2-yl)-3-(oxan-4-yl)urea
CID 128943207
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021412
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374922
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321834
methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
CID 117238182
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea (CID 71894810) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea is CC(CN1CCOCC1)NC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea?
The InChIKey is NFZMRCKHBDMRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-11(9-16-3-5-20-6-4-16)15-13(17)14-8-12-2-7-21(18,19)10-12/h11-12H,2-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea has a molecular weight of 319.43 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea is sourced from PubChem (CID 71894810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).