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

C6H8N4O3S — CID 174995837

IUPAC1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea
SMILESCCN(C(=O)N[N+](=O)[O-])c1nccs1
InChIInChI=1S/C6H8N4O3S/c1-2-9(5(11)8-10(12)13)6-7-3-4-14-6/h3-4H,2H2,1H3,(H,8,11)
InChIKeySLMBLRJDGUDZBI-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.87
Rot. Bonds3

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

1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea (PubChem CID 174995837) has the molecular formula C6H8N4O3S and a molecular weight of 216.22 g/mol. Its IUPAC name is 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea
PubChem CID174995837
Molecular FormulaC6H8N4O3S
Molecular Weight216.22 g/mol
Exact Mass216.03
IUPAC Name1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea
SMILESCCN(C(=O)N[N+](=O)[O-])c1nccs1
InChIInChI=1S/C6H8N4O3S/c1-2-9(5(11)8-10(12)13)6-7-3-4-14-6/h3-4H,2H2,1H3,(H,8,11)
InChIKeySLMBLRJDGUDZBI-UHFFFAOYSA-N
XLogP0.87
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1,3-bis(1,3-thiazol-2-yl)urea
CID 139636454
3-[ethyl(1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
CID 62854028
ethyl N-amino-N-(1,3-thiazol-2-yl)carbamate
CID 175372903
1-ethyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 115603490
1,3-diamino-1-(1,3-thiazol-2-yl)urea
CID 90009382
N-methyl-N-(1,3-thiazol-2-yl)carbamoyl chloride
CID 119090287
N-ethyl-N-[4-[(1,3-thiazol-2-ylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 79046167
N-tert-butyl-2-[ethyl-[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetamide
CID 56805014
3-[2-methylpropyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310239
2-methyl-2-[methyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 62818927
2-[methyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 62638118
2-[propyl(1,3-thiazol-2-yl)amino]ethanol
CID 61425727

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea (CID 174995837) is 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea is CCN(C(=O)N[N+](=O)[O-])c1nccs1.
What is the InChIKey of 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea?
The InChIKey is SLMBLRJDGUDZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3S/c1-2-9(5(11)8-10(12)13)6-7-3-4-14-6/h3-4H,2H2,1H3,(H,8,11).
What are the key properties of 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea?
1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea has a molecular weight of 216.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 174995837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).