1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea

C17H23N5O3S — CID 166741294

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea
SMILESCC(O)N(C(N)=S)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C17H23N5O3S/c1-10(23)22(15(18)26)12-7-5-11(6-8-12)19-16(24)20-14-9-13(25-21-14)17(2,3)4/h5-10,23H,1-4H3,(H2,18,26)(H2,19,20,21,24)
InChIKeyUKHZCMVBUKXQNX-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.00
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea (PubChem CID 166741294) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea
PubChem CID166741294
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea
SMILESCC(O)N(C(N)=S)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C17H23N5O3S/c1-10(23)22(15(18)26)12-7-5-11(6-8-12)19-16(24)20-14-9-13(25-21-14)17(2,3)4/h5-10,23H,1-4H3,(H2,18,26)(H2,19,20,21,24)
InChIKeyUKHZCMVBUKXQNX-UHFFFAOYSA-N
XLogP3.00
TPSA116.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea (CID 166741294) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea is CC(O)N(C(N)=S)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea?
The InChIKey is UKHZCMVBUKXQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-10(23)22(15(18)26)12-7-5-11(6-8-12)19-16(24)20-14-9-13(25-21-14)17(2,3)4/h5-10,23H,1-4H3,(H2,18,26)(H2,19,20,21,24).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea has a molecular weight of 377.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea is sourced from PubChem (CID 166741294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).