1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea

C16H23N3O5S — CID 97319991

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(OCCOC)nc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O5S/c1-3-7-19(14-6-10-25(21,22)12-14)16(20)18-13-4-5-15(17-11-13)24-9-8-23-2/h3-5,11,14H,1,6-10,12H2,2H3,(H,18,20)/t14-/m0/s1
InChIKeyXCURMALEESRTQF-AWEZNQCLSA-N
MW369.44 g/mol
LogP1.31
Rot. Bonds8

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea (PubChem CID 97319991) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea
PubChem CID97319991
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(OCCOC)nc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O5S/c1-3-7-19(14-6-10-25(21,22)12-14)16(20)18-13-4-5-15(17-11-13)24-9-8-23-2/h3-5,11,14H,1,6-10,12H2,2H3,(H,18,20)/t14-/m0/s1
InChIKeyXCURMALEESRTQF-AWEZNQCLSA-N
XLogP1.31
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea with MolForge

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea
CID 96534678
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
CID 97454774
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea
CID 75393775
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869814
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
N-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methylcyclohexane-1-carboxamide
CID 99621153
N-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 55150610

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea (CID 97319991) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc(OCCOC)nc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea?
The InChIKey is XCURMALEESRTQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-3-7-19(14-6-10-25(21,22)12-14)16(20)18-13-4-5-15(17-11-13)24-9-8-23-2/h3-5,11,14H,1,6-10,12H2,2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea has a molecular weight of 369.44 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea is sourced from PubChem (CID 97319991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).