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

C14H21N3OS — CID 135715618

IUPAC1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
SMILESCc1cc(C)c(O)c(/C=N/NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C14H21N3OS/c1-9-6-10(2)12(18)11(7-9)8-15-17-13(19)16-14(3,4)5/h6-8,18H,1-5H3,(H2,16,17,19)/b15-8+
InChIKeyKSDVQNZXRNWISK-OVCLIPMQSA-N
MW279.41 g/mol
LogP2.61
Rot. Bonds2

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

1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea (PubChem CID 135715618) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
PubChem CID135715618
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
SMILESCc1cc(C)c(O)c(/C=N/NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C14H21N3OS/c1-9-6-10(2)12(18)11(7-9)8-15-17-13(19)16-14(3,4)5/h6-8,18H,1-5H3,(H2,16,17,19)/b15-8+
InChIKeyKSDVQNZXRNWISK-OVCLIPMQSA-N
XLogP2.61
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.61
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-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea (CID 135715618) is 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea is Cc1cc(C)c(O)c(/C=N/NC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The InChIKey is KSDVQNZXRNWISK-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9-6-10(2)12(18)11(7-9)8-15-17-13(19)16-14(3,4)5/h6-8,18H,1-5H3,(H2,16,17,19)/b15-8+.
What are the key properties of 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.61, 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-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135715618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).