1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea

C8H14N4O4S — CID 154849339

IUPAC1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea
SMILESCn1ccnc1S(=O)(=O)NC(=O)NCCCO
InChIInChI=1S/C8H14N4O4S/c1-12-5-4-10-8(12)17(15,16)11-7(14)9-3-2-6-13/h4-5,13H,2-3,6H2,1H3,(H2,9,11,14)
InChIKeyACLAESQLKCRNBA-UHFFFAOYSA-N
MW262.29 g/mol
LogP-1.21
Rot. Bonds5

About 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea

1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea (PubChem CID 154849339) has the molecular formula C8H14N4O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea
PubChem CID154849339
Molecular FormulaC8H14N4O4S
Molecular Weight262.29 g/mol
Exact Mass262.07
IUPAC Name1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea
SMILESCn1ccnc1S(=O)(=O)NC(=O)NCCCO
InChIInChI=1S/C8H14N4O4S/c1-12-5-4-10-8(12)17(15,16)11-7(14)9-3-2-6-13/h4-5,13H,2-3,6H2,1H3,(H2,9,11,14)
InChIKeyACLAESQLKCRNBA-UHFFFAOYSA-N
XLogP-1.21
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea (CID 154849339) is 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea is Cn1ccnc1S(=O)(=O)NC(=O)NCCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea?
The InChIKey is ACLAESQLKCRNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S/c1-12-5-4-10-8(12)17(15,16)11-7(14)9-3-2-6-13/h4-5,13H,2-3,6H2,1H3,(H2,9,11,14).
What are the key properties of 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea?
1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea has a molecular weight of 262.29 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(1-methylimidazol-2-yl)sulfonylurea is sourced from PubChem (CID 154849339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).