1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea

C11H18N4O3S — CID 71900518

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O3S/c16-11(14-10-2-7-19(17,18)8-10)13-3-1-5-15-6-4-12-9-15/h4,6,9-10H,1-3,5,7-8H2,(H2,13,14,16)
InChIKeyURQLWIIJJZTQKP-UHFFFAOYSA-N
MW286.36 g/mol
LogP-0.24
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 71900518) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID71900518
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O3S/c16-11(14-10-2-7-19(17,18)8-10)13-3-1-5-15-6-4-12-9-15/h4,6,9-10H,1-3,5,7-8H2,(H2,13,14,16)
InChIKeyURQLWIIJJZTQKP-UHFFFAOYSA-N
XLogP-0.24
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 94519086
1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 97084842
1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769676
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-imidazol-1-ylbutyl)acetamide
CID 80518226
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
3-imidazol-1-ylpropylurea
CID 22179621
1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 40506484
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea
CID 97084844
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea (CID 71900518) is 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is URQLWIIJJZTQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c16-11(14-10-2-7-19(17,18)8-10)13-3-1-5-15-6-4-12-9-15/h4,6,9-10H,1-3,5,7-8H2,(H2,13,14,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 286.36 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 71900518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).