1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea

C14H20N2O4S — CID 53498206

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NCC(O)c1ccccc1
InChIInChI=1S/C14H20N2O4S/c17-13(12-4-2-1-3-5-12)9-16-14(18)15-8-11-6-7-21(19,20)10-11/h1-5,11,13,17H,6-10H2,(H2,15,16,18)
InChIKeyHLTDXRNVZJQFKK-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.45
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea (PubChem CID 53498206) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
PubChem CID53498206
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NCC(O)c1ccccc1
InChIInChI=1S/C14H20N2O4S/c17-13(12-4-2-1-3-5-12)9-16-14(18)15-8-11-6-7-21(19,20)10-11/h1-5,11,13,17H,6-10H2,(H2,15,16,18)
InChIKeyHLTDXRNVZJQFKK-UHFFFAOYSA-N
XLogP0.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea
CID 96532288
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(2S)-2-hydroxy-2-phenylethyl]urea
CID 94151870
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea
CID 95341993
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 86903702
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94163988
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea (CID 53498206) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea is O=C(NCC1CCS(=O)(=O)C1)NCC(O)c1ccccc1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea?
The InChIKey is HLTDXRNVZJQFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-13(12-4-2-1-3-5-12)9-16-14(18)15-8-11-6-7-21(19,20)10-11/h1-5,11,13,17H,6-10H2,(H2,15,16,18).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea has a molecular weight of 312.39 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea is sourced from PubChem (CID 53498206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).