1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea

C17H19N3O3S — CID 17381101

IUPAC1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
SMILESCC(C)(C)c1ccc(O)c(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)11-7-8-15(21)14(9-11)19-16(24)18-12-5-4-6-13(10-12)20(22)23/h4-10,21H,1-3H3,(H2,18,19,24)
InChIKeyRKANFQUWAAIVRT-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.41
Rot. Bonds3

About 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea

1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea (PubChem CID 17381101) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
PubChem CID17381101
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
SMILESCC(C)(C)c1ccc(O)c(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)11-7-8-15(21)14(9-11)19-16(24)18-12-5-4-6-13(10-12)20(22)23/h4-10,21H,1-3H3,(H2,18,19,24)
InChIKeyRKANFQUWAAIVRT-UHFFFAOYSA-N
XLogP4.41
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17380427
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
CID 19686943
(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 161085008
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)thiourea
CID 19686076
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea (CID 17381101) is 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea is CC(C)(C)c1ccc(O)c(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
The InChIKey is RKANFQUWAAIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-17(2,3)11-7-8-15(21)14(9-11)19-16(24)18-12-5-4-6-13(10-12)20(22)23/h4-10,21H,1-3H3,(H2,18,19,24).
What are the key properties of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea has a molecular weight of 345.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 17381101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).