3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea

C14H20N2O4S — CID 94017294

IUPAC3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-16(8-9-20-13-5-3-2-4-6-13)14(17)15-12-7-10-21(18,19)11-12/h2-6,12H,7-11H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyXUUWCQXNBBVUGG-LBPRGKRZSA-N
MW312.39 g/mol
LogP0.89
Rot. Bonds5

About 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea

3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea (PubChem CID 94017294) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
PubChem CID94017294
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-16(8-9-20-13-5-3-2-4-6-13)14(17)15-12-7-10-21(18,19)11-12/h2-6,12H,7-11H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyXUUWCQXNBBVUGG-LBPRGKRZSA-N
XLogP0.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea
CID 94178071
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51171626
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274022
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 27123734
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea?
The IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea (CID 94017294) is 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea.
What is the SMILES notation for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea?
The canonical SMILES for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea is CN(CCOc1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea?
The InChIKey is XUUWCQXNBBVUGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16(8-9-20-13-5-3-2-4-6-13)14(17)15-12-7-10-21(18,19)11-12/h2-6,12H,7-11H2,1H3,(H,15,17)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea?
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea has a molecular weight of 312.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea is sourced from PubChem (CID 94017294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).