1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea

C13H14N4O5S — CID 11416467

IUPAC1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1NC(=O)Nc1ncc(C)s1
InChIInChI=1S/C13H14N4O5S/c1-7-6-14-13(23-7)16-12(18)15-8-4-9(17(19)20)11(22-3)5-10(8)21-2/h4-6H,1-3H3,(H2,14,15,16,18)
InChIKeyDNGKAYRZEKYURF-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.02
Rot. Bonds5

About 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea

1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea (PubChem CID 11416467) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
PubChem CID11416467
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1NC(=O)Nc1ncc(C)s1
InChIInChI=1S/C13H14N4O5S/c1-7-6-14-13(23-7)16-12(18)15-8-4-9(17(19)20)11(22-3)5-10(8)21-2/h4-6H,1-3H3,(H2,14,15,16,18)
InChIKeyDNGKAYRZEKYURF-UHFFFAOYSA-N
XLogP3.02
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 63744641
3,4-dimethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2109069
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477
1-methyl-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 59293942
5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxamide
CID 844706
N-(2,5-dimethoxy-4-nitrophenyl)cyclopropanecarboxamide
CID 18524507
1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 11406150
5-amino-2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 61092626
2-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 115937021
3-(2-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 2102534
3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
CID 81085421

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea (CID 11416467) is 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea is COc1cc(OC)c([N+](=O)[O-])cc1NC(=O)Nc1ncc(C)s1.
What is the InChIKey of 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is DNGKAYRZEKYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-7-6-14-13(23-7)16-12(18)15-8-4-9(17(19)20)11(22-3)5-10(8)21-2/h4-6H,1-3H3,(H2,14,15,16,18).
What are the key properties of 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 338.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 11416467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).