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

C15H29N3O4S — CID 51082704

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
SMILESCC(C)C(CNC(=O)NCC1CCS(=O)(=O)C1)N1CCOCC1
InChIInChI=1S/C15H29N3O4S/c1-12(2)14(18-4-6-22-7-5-18)10-17-15(19)16-9-13-3-8-23(20,21)11-13/h12-14H,3-11H2,1-2H3,(H2,16,17,19)
InChIKeyJRNMGKZCLHIZSP-UHFFFAOYSA-N
MW347.48 g/mol
LogP0.08
Rot. Bonds6

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea (PubChem CID 51082704) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
PubChem CID51082704
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
SMILESCC(C)C(CNC(=O)NCC1CCS(=O)(=O)C1)N1CCOCC1
InChIInChI=1S/C15H29N3O4S/c1-12(2)14(18-4-6-22-7-5-18)10-17-15(19)16-9-13-3-8-23(20,21)11-13/h12-14H,3-11H2,1-2H3,(H2,16,17,19)
InChIKeyJRNMGKZCLHIZSP-UHFFFAOYSA-N
XLogP0.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 71893416
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 71894810
1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 97244275
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide
CID 94187394
1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 95159121
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 100848596
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
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111140776
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94178790
N-(3-methyl-2-morpholin-4-ylbutyl)pyrrolidine-3-carboxamide
CID 119841324

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea (CID 51082704) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea is CC(C)C(CNC(=O)NCC1CCS(=O)(=O)C1)N1CCOCC1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea?
The InChIKey is JRNMGKZCLHIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-12(2)14(18-4-6-22-7-5-18)10-17-15(19)16-9-13-3-8-23(20,21)11-13/h12-14H,3-11H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea has a molecular weight of 347.48 g/mol, XLogP of 0.08, 6 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-(3-methyl-2-morpholin-4-ylbutyl)urea is sourced from PubChem (CID 51082704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).