1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea

C17H19N3O2S — CID 7470087

IUPAC1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O2S/c1-11-4-5-12(2)16(10-11)13(3)18-17(23)19-14-6-8-15(9-7-14)20(21)22/h4-10,13H,1-3H3,(H2,18,19,23)/t13-/m1/s1
InChIKeyLCIVHEQUBWVYRD-CYBMUJFWSA-N
MW329.43 g/mol
LogP4.26
Rot. Bonds4

About 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea

1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 7470087) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID7470087
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O2S/c1-11-4-5-12(2)16(10-11)13(3)18-17(23)19-14-6-8-15(9-7-14)20(21)22/h4-10,13H,1-3H3,(H2,18,19,23)/t13-/m1/s1
InChIKeyLCIVHEQUBWVYRD-CYBMUJFWSA-N
XLogP4.26
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
N'-[1-(2-ethoxy-5-methylphenyl)ethyl]-N-(4-nitrophenyl)oxamide
CID 108510472
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670837
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 19675144

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea (CID 7470087) is 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea is Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is LCIVHEQUBWVYRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-4-5-12(2)16(10-11)13(3)18-17(23)19-14-6-8-15(9-7-14)20(21)22/h4-10,13H,1-3H3,(H2,18,19,23)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 329.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 7470087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).