1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea

C17H19N3O3S — CID 7470266

IUPAC1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCCOc1ccc([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19N3O3S/c1-3-23-16-10-4-13(5-11-16)12(2)18-17(24)19-14-6-8-15(9-7-14)20(21)22/h4-12H,3H2,1-2H3,(H2,18,19,24)/t12-/m1/s1
InChIKeyZTTQRCWCOPGRHU-GFCCVEGCSA-N
MW345.42 g/mol
LogP4.04
Rot. Bonds6

About 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea

1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 7470266) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID7470266
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCCOc1ccc([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19N3O3S/c1-3-23-16-10-4-13(5-11-16)12(2)18-17(24)19-14-6-8-15(9-7-14)20(21)22/h4-12H,3H2,1-2H3,(H2,18,19,24)/t12-/m1/s1
InChIKeyZTTQRCWCOPGRHU-GFCCVEGCSA-N
XLogP4.04
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
CID 8679781
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea (CID 7470266) is 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea is CCOc1ccc([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is ZTTQRCWCOPGRHU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-23-16-10-4-13(5-11-16)12(2)18-17(24)19-14-6-8-15(9-7-14)20(21)22/h4-12H,3H2,1-2H3,(H2,18,19,24)/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 345.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 7470266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).