1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea

C15H18N4O3S — CID 71867773

IUPAC1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCC(C)(NC(=O)NCCc1ccccc1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C15H18N4O3S/c1-15(2,13-16-9-10-23-13)18-14(20)17-8-7-11-5-3-4-6-12(11)19(21)22/h3-6,9-10H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyWSIXSCXKCRSBCQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.83
Rot. Bonds6

About 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea

1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea (PubChem CID 71867773) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
PubChem CID71867773
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCC(C)(NC(=O)NCCc1ccccc1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C15H18N4O3S/c1-15(2,13-16-9-10-23-13)18-14(20)17-8-7-11-5-3-4-6-12(11)19(21)22/h3-6,9-10H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyWSIXSCXKCRSBCQ-UHFFFAOYSA-N
XLogP2.83
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.83
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

2-phenyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide
CID 110472120
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 114131819
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119802876
3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline
CID 114131355
4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122003940
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
(2R)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]propanoic acid
CID 114131864
N-(2-tert-butylphenyl)-2-(2-nitrophenyl)acetamide
CID 35728569
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea (CID 71867773) is 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea is CC(C)(NC(=O)NCCc1ccccc1[N+](=O)[O-])c1nccs1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea?
The InChIKey is WSIXSCXKCRSBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-15(2,13-16-9-10-23-13)18-14(20)17-8-7-11-5-3-4-6-12(11)19(21)22/h3-6,9-10H,7-8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea?
1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea has a molecular weight of 334.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 71867773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).