1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea

C14H20FN3OS — CID 135445540

IUPAC1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)ccc1O
InChIInChI=1S/C14H20FN3OS/c1-9(11-7-10(15)5-6-12(11)19)17-18-13(20)16-8-14(2,3)4/h5-7,19H,8H2,1-4H3,(H2,16,18,20)/b17-9+
InChIKeyBPQKLXHZWXVWFV-RQZCQDPDSA-N
MW297.40 g/mol
LogP2.77
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea

1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135445540) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID135445540
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)ccc1O
InChIInChI=1S/C14H20FN3OS/c1-9(11-7-10(15)5-6-12(11)19)17-18-13(20)16-8-14(2,3)4/h5-7,19H,8H2,1-4H3,(H2,16,18,20)/b17-9+
InChIKeyBPQKLXHZWXVWFV-RQZCQDPDSA-N
XLogP2.77
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.77
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-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea (CID 135445540) is 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)ccc1O.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is BPQKLXHZWXVWFV-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-9(11-7-10(15)5-6-12(11)19)17-18-13(20)16-8-14(2,3)4/h5-7,19H,8H2,1-4H3,(H2,16,18,20)/b17-9+.
What are the key properties of 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 297.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135445540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).