1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea

C15H23N3O3S — CID 124884259

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea
SMILESO=C(N/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O3S/c19-15(16-10-4-5-22(20,21)8-10)18-17-14-7-9-6-13(14)12-3-1-2-11(9)12/h9-13H,1-8H2,(H2,16,18,19)/b17-14+/t9-,10+,11+,12-,13+/m1/s1
InChIKeyIKNQMFZIFSCKKF-IVJAVIMVSA-N
MW325.43 g/mol
LogP1.28
Rot. Bonds2

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea (PubChem CID 124884259) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea
PubChem CID124884259
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea
SMILESO=C(N/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O3S/c19-15(16-10-4-5-22(20,21)8-10)18-17-14-7-9-6-13(14)12-3-1-2-11(9)12/h9-13H,1-8H2,(H2,16,18,19)/b17-14+/t9-,10+,11+,12-,13+/m1/s1
InChIKeyIKNQMFZIFSCKKF-IVJAVIMVSA-N
XLogP1.28
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea with MolForge

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
(Z,1R,2R,6R,7S)-N-[(Z)-[(1R,2R,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]tricyclo[5.2.1.02,6]decan-8-imine
CID 125027928
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
(1R,6R)-N-[(3R)-1,1-dioxothiolan-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 98205718
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea (CID 124884259) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea is O=C(N/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea?
The InChIKey is IKNQMFZIFSCKKF-IVJAVIMVSA-N. The full InChI is InChI=1S/C15H23N3O3S/c19-15(16-10-4-5-22(20,21)8-10)18-17-14-7-9-6-13(14)12-3-1-2-11(9)12/h9-13H,1-8H2,(H2,16,18,19)/b17-14+/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea has a molecular weight of 325.43 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(E)-[(1R,2S,6R,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino]urea is sourced from PubChem (CID 124884259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).