3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C14H16N4O3S — CID 75375913

IUPAC3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCCc1ccc(NC(=O)N(C)Cc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3S/c1-3-10-4-5-11(8-12(10)18(20)21)16-14(19)17(2)9-13-15-6-7-22-13/h4-8H,3,9H2,1-2H3,(H,16,19)
InChIKeyGWKXTCKXVIXMJH-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.28
Rot. Bonds5

About 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 75375913) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID75375913
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCCc1ccc(NC(=O)N(C)Cc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3S/c1-3-10-4-5-11(8-12(10)18(20)21)16-14(19)17(2)9-13-15-6-7-22-13/h4-8H,3,9H2,1-2H3,(H,16,19)
InChIKeyGWKXTCKXVIXMJH-UHFFFAOYSA-N
XLogP3.28
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
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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Related Compounds

3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 71982796
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
N-[4-[(1R)-1-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]ethyl]phenyl]propanamide
CID 95968967
1-methyl-3-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 71865826
(E)-N-(4-ethyl-3-nitrophenyl)-3-pyridin-4-ylprop-2-enamide
CID 39570883
ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
CID 134489825
N-(4-ethyl-3-nitrophenyl)-4-hydroxybutanamide
CID 79204865
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
2-[2-(dimethylamino)-2-oxoethoxy]-N-(4-ethyl-3-nitrophenyl)benzamide
CID 30870966
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 75375913) is 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is CCc1ccc(NC(=O)N(C)Cc2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is GWKXTCKXVIXMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-10-4-5-11(8-12(10)18(20)21)16-14(19)17(2)9-13-15-6-7-22-13/h4-8H,3,9H2,1-2H3,(H,16,19).
What are the key properties of 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 320.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 75375913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).