1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

C12H16N4O3S — CID 155556528

IUPAC1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H16N4O3S/c1-12(2,3)14-11(20)15-13-7-8-6-9(16(18)19)4-5-10(8)17/h4-7,17H,1-3H3,(H2,14,15,20)/b13-7+
InChIKeyDYHYGNYIFUVZMH-NTUHNPAUSA-N
MW296.35 g/mol
LogP1.90
Rot. Bonds3

About 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 155556528) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID155556528
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H16N4O3S/c1-12(2,3)14-11(20)15-13-7-8-6-9(16(18)19)4-5-10(8)17/h4-7,17H,1-3H3,(H2,14,15,20)/b13-7+
InChIKeyDYHYGNYIFUVZMH-NTUHNPAUSA-N
XLogP1.90
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 155556528) is 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is DYHYGNYIFUVZMH-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-12(2,3)14-11(20)15-13-7-8-6-9(16(18)19)4-5-10(8)17/h4-7,17H,1-3H3,(H2,14,15,20)/b13-7+.
What are the key properties of 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 296.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 155556528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).