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

C6H8N4O3S — CID 8776

IUPAC1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESCCNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)
InChIKeyFQSUTLQHSDLLAN-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.19
Rot. Bonds3

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

1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 8776) has the molecular formula C6H8N4O3S and a molecular weight of 216.22 g/mol. Its IUPAC name is 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID8776
Molecular FormulaC6H8N4O3S
Molecular Weight216.22 g/mol
Exact Mass216.03
IUPAC Name1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESCCNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)
InChIKeyFQSUTLQHSDLLAN-UHFFFAOYSA-N
XLogP1.19
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 8776) is 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea is CCNC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is FQSUTLQHSDLLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11).
What are the key properties of 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 216.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 8776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).