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

C14H27N3O4S — CID 94175349

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea
SMILESCN(C(=O)NCC(C)(C)N1CCOCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H27N3O4S/c1-14(2,17-5-7-21-8-6-17)11-15-13(18)16(3)12-4-9-22(19,20)10-12/h12H,4-11H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyPXCPSEPOYGHNIC-LBPRGKRZSA-N
MW333.45 g/mol
LogP-0.07
Rot. Bonds4

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

1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea (PubChem CID 94175349) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea
PubChem CID94175349
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea
SMILESCN(C(=O)NCC(C)(C)N1CCOCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H27N3O4S/c1-14(2,17-5-7-21-8-6-17)11-15-13(18)16(3)12-4-9-22(19,20)10-12/h12H,4-11H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyPXCPSEPOYGHNIC-LBPRGKRZSA-N
XLogP-0.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 86908004
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 71893416
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 71893997
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108888590
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
CID 115292903
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109344443

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea (CID 94175349) is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea is CN(C(=O)NCC(C)(C)N1CCOCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The InChIKey is PXCPSEPOYGHNIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-14(2,17-5-7-21-8-6-17)11-15-13(18)16(3)12-4-9-22(19,20)10-12/h12H,4-11H2,1-3H3,(H,15,18)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea has a molecular weight of 333.45 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 94175349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).