1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea

C9H15N3O2S — CID 106380584

IUPAC1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea
SMILESCCCCNC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H15N3O2S/c1-2-3-4-10-8(13)11-5-7-6-15-9(14)12-7/h6H,2-5H2,1H3,(H,12,14)(H2,10,11,13)
InChIKeyWSRPDGWTFCLXPQ-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.04
Rot. Bonds5

About 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea

1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea (PubChem CID 106380584) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea
PubChem CID106380584
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea
SMILESCCCCNC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H15N3O2S/c1-2-3-4-10-8(13)11-5-7-6-15-9(14)12-7/h6H,2-5H2,1H3,(H,12,14)(H2,10,11,13)
InChIKeyWSRPDGWTFCLXPQ-UHFFFAOYSA-N
XLogP1.04
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea (CID 106380584) is 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea is CCCCNC(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is WSRPDGWTFCLXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-3-4-10-8(13)11-5-7-6-15-9(14)12-7/h6H,2-5H2,1H3,(H,12,14)(H2,10,11,13).
What are the key properties of 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea?
1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 229.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 106380584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).