1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea

C16H20N4O3S — CID 71857749

IUPAC1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(C(C)NC(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cs1
InChIInChI=1S/C16H20N4O3S/c1-5-14-18-12(8-24-14)11(4)17-16(21)19-15-9(2)6-7-13(10(15)3)20(22)23/h6-8,11H,5H2,1-4H3,(H2,17,19,21)
InChIKeyKJMOKJUYDGWBFX-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.11
Rot. Bonds5

About 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea

1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 71857749) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID71857749
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCc1nc(C(C)NC(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cs1
InChIInChI=1S/C16H20N4O3S/c1-5-14-18-12(8-24-14)11(4)17-16(21)19-15-9(2)6-7-13(10(15)3)20(22)23/h6-8,11H,5H2,1-4H3,(H2,17,19,21)
InChIKeyKJMOKJUYDGWBFX-UHFFFAOYSA-N
XLogP4.11
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.11
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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Related Compounds

1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111117313
3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid
CID 119185008
N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 124886744
5-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylbenzamide;dihydrochloride
CID 120646852
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455461
3-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119886493
1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 99117209
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 71991778
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438791
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618866
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111334655
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426894

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (CID 71857749) is 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is CCc1nc(C(C)NC(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)cs1.
What is the InChIKey of 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is KJMOKJUYDGWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-5-14-18-12(8-24-14)11(4)17-16(21)19-15-9(2)6-7-13(10(15)3)20(22)23/h6-8,11H,5H2,1-4H3,(H2,17,19,21).
What are the key properties of 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?
1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 348.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 71857749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).