1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea

C14H20N4O2S2 — CID 5329693

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1
InChIInChI=1S/C14H20N4O2S2/c1-5-15-12(19)18-13-17-7-11(22-13)21-8-10-16-6-9(20-10)14(2,3)4/h6-7H,5,8H2,1-4H3,(H2,15,17,18,19)
InChIKeyKVNDPOMKLVNLRR-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.86
Rot. Bonds5

About 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea (PubChem CID 5329693) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea
PubChem CID5329693
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1
InChIInChI=1S/C14H20N4O2S2/c1-5-15-12(19)18-13-17-7-11(22-13)21-8-10-16-6-9(20-10)14(2,3)4/h6-7H,5,8H2,1-4H3,(H2,15,17,18,19)
InChIKeyKVNDPOMKLVNLRR-UHFFFAOYSA-N
XLogP3.86
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea (CID 5329693) is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea?
The InChIKey is KVNDPOMKLVNLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-5-15-12(19)18-13-17-7-11(22-13)21-8-10-16-6-9(20-10)14(2,3)4/h6-7H,5,8H2,1-4H3,(H2,15,17,18,19).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea has a molecular weight of 340.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 5329693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).