1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea

C14H22N4O3S — CID 3074055

IUPAC1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea
SMILESCCCCNC(=O)Nc1snc(C)c1C(=O)N1CCOCC1
InChIInChI=1S/C14H22N4O3S/c1-3-4-5-15-14(20)16-12-11(10(2)17-22-12)13(19)18-6-8-21-9-7-18/h3-9H2,1-2H3,(H2,15,16,20)
InChIKeyUDXRJZZJWWBZSH-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.85
Rot. Bonds5

About 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea

1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea (PubChem CID 3074055) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea
PubChem CID3074055
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea
SMILESCCCCNC(=O)Nc1snc(C)c1C(=O)N1CCOCC1
InChIInChI=1S/C14H22N4O3S/c1-3-4-5-15-14(20)16-12-11(10(2)17-22-12)13(19)18-6-8-21-9-7-18/h3-9H2,1-2H3,(H2,15,16,20)
InChIKeyUDXRJZZJWWBZSH-UHFFFAOYSA-N
XLogP1.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea?
The IUPAC name of 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea (CID 3074055) is 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea.
What is the SMILES notation for 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea?
The canonical SMILES for 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea is CCCCNC(=O)Nc1snc(C)c1C(=O)N1CCOCC1.
What is the InChIKey of 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea?
The InChIKey is UDXRJZZJWWBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-4-5-15-14(20)16-12-11(10(2)17-22-12)13(19)18-6-8-21-9-7-18/h3-9H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea?
1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea has a molecular weight of 326.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-methyl-4-(morpholine-4-carbonyl)-1,2-thiazol-5-yl]urea is sourced from PubChem (CID 3074055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).