3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea

C16H21N3O2S — CID 57081492

IUPAC3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea
SMILESCC(C)Cc1ccc(C(C)NC(=O)N(S)c2ccno2)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(2)10-13-4-6-14(7-5-13)12(3)18-16(20)19(22)15-8-9-17-21-15/h4-9,11-12,22H,10H2,1-3H3,(H,18,20)
InChIKeyLZKHTYVRDZOABX-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.00
Rot. Bonds5

About 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea

3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea (PubChem CID 57081492) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea.

Molecular Properties

Compound Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea
PubChem CID57081492
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea
SMILESCC(C)Cc1ccc(C(C)NC(=O)N(S)c2ccno2)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(2)10-13-4-6-14(7-5-13)12(3)18-16(20)19(22)15-8-9-17-21-15/h4-9,11-12,22H,10H2,1-3H3,(H,18,20)
InChIKeyLZKHTYVRDZOABX-UHFFFAOYSA-N
XLogP4.00
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea?
The IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea (CID 57081492) is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea.
What is the SMILES notation for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea?
The canonical SMILES for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea is CC(C)Cc1ccc(C(C)NC(=O)N(S)c2ccno2)cc1.
What is the InChIKey of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea?
The InChIKey is LZKHTYVRDZOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(2)10-13-4-6-14(7-5-13)12(3)18-16(20)19(22)15-8-9-17-21-15/h4-9,11-12,22H,10H2,1-3H3,(H,18,20).
What are the key properties of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea?
3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea has a molecular weight of 319.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(1,2-oxazol-5-yl)-1-sulfanylurea is sourced from PubChem (CID 57081492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).