1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea

C12H17N3OS — CID 2742159

IUPAC1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1ccccc1O
InChIInChI=1S/C12H17N3OS/c1-12(2,3)14-11(17)15-13-8-9-6-4-5-7-10(9)16/h4-8,16H,1-3H3,(H2,14,15,17)
InChIKeyOANVZAJLFWBRAE-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.99
Rot. Bonds2

About 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 2742159) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID2742159
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1ccccc1O
InChIInChI=1S/C12H17N3OS/c1-12(2,3)14-11(17)15-13-8-9-6-4-5-7-10(9)16/h4-8,16H,1-3H3,(H2,14,15,17)
InChIKeyOANVZAJLFWBRAE-UHFFFAOYSA-N
XLogP1.99
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea (CID 2742159) is 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)NN=Cc1ccccc1O.
What is the InChIKey of 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is OANVZAJLFWBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-12(2,3)14-11(17)15-13-8-9-6-4-5-7-10(9)16/h4-8,16H,1-3H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 251.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2742159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).