1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea

C11H15N3OS — CID 71994426

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCc1ncc(CC)s1
InChIInChI=1S/C11H15N3OS/c1-3-6-12-11(15)13-7-5-10-14-8-9(4-2)16-10/h1,8H,4-7H2,2H3,(H2,12,13,15)
InChIKeyROZXUPVVFGAYAS-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.18
Rot. Bonds5

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea (PubChem CID 71994426) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea
PubChem CID71994426
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCc1ncc(CC)s1
InChIInChI=1S/C11H15N3OS/c1-3-6-12-11(15)13-7-5-10-14-8-9(4-2)16-10/h1,8H,4-7H2,2H3,(H2,12,13,15)
InChIKeyROZXUPVVFGAYAS-UHFFFAOYSA-N
XLogP1.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea (CID 71994426) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea is C#CCNC(=O)NCCc1ncc(CC)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea?
The InChIKey is ROZXUPVVFGAYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-3-6-12-11(15)13-7-5-10-14-8-9(4-2)16-10/h1,8H,4-7H2,2H3,(H2,12,13,15).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea has a molecular weight of 237.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea is sourced from PubChem (CID 71994426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).