1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea

C12H21N3OS — CID 70517426

IUPAC1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea
SMILESCCC(CC)c1cc(NC(=O)N(C)CC)sn1
InChIInChI=1S/C12H21N3OS/c1-5-9(6-2)10-8-11(17-14-10)13-12(16)15(4)7-3/h8-9H,5-7H2,1-4H3,(H,13,16)
InChIKeyHLHOCXZDZGTYOE-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.53
Rot. Bonds5

About 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea

1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea (PubChem CID 70517426) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea
PubChem CID70517426
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea
SMILESCCC(CC)c1cc(NC(=O)N(C)CC)sn1
InChIInChI=1S/C12H21N3OS/c1-5-9(6-2)10-8-11(17-14-10)13-12(16)15(4)7-3/h8-9H,5-7H2,1-4H3,(H,13,16)
InChIKeyHLHOCXZDZGTYOE-UHFFFAOYSA-N
XLogP3.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea?
The IUPAC name of 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea (CID 70517426) is 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea.
What is the SMILES notation for 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea?
The canonical SMILES for 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea is CCC(CC)c1cc(NC(=O)N(C)CC)sn1.
What is the InChIKey of 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea?
The InChIKey is HLHOCXZDZGTYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-5-9(6-2)10-8-11(17-14-10)13-12(16)15(4)7-3/h8-9H,5-7H2,1-4H3,(H,13,16).
What are the key properties of 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea?
1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea has a molecular weight of 255.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-3-(3-pentan-3-yl-1,2-thiazol-5-yl)urea is sourced from PubChem (CID 70517426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).