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

C14H19ClFN3OS — CID 135445541

IUPAC1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea
SMILESC/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C14H19ClFN3OS/c1-8(10-5-9(16)6-11(15)12(10)20)18-19-13(21)17-7-14(2,3)4/h5-6,20H,7H2,1-4H3,(H2,17,19,21)/b18-8+
InChIKeyWANGGOHAYHOIRM-QGMBQPNBSA-N
MW331.84 g/mol
LogP3.42
Rot. Bonds3

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

1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea (PubChem CID 135445541) has the molecular formula C14H19ClFN3OS and a molecular weight of 331.84 g/mol. Its IUPAC name is 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea
PubChem CID135445541
Molecular FormulaC14H19ClFN3OS
Molecular Weight331.84 g/mol
Exact Mass331.09
IUPAC Name1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea
SMILESC/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C14H19ClFN3OS/c1-8(10-5-9(16)6-11(15)12(10)20)18-19-13(21)17-7-14(2,3)4/h5-6,20H,7H2,1-4H3,(H2,17,19,21)/b18-8+
InChIKeyWANGGOHAYHOIRM-QGMBQPNBSA-N
XLogP3.42
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.42
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-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea?
The IUPAC name of 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea (CID 135445541) is 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea?
The canonical SMILES for 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea is C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(Cl)c1O.
What is the InChIKey of 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea?
The InChIKey is WANGGOHAYHOIRM-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H19ClFN3OS/c1-8(10-5-9(16)6-11(15)12(10)20)18-19-13(21)17-7-14(2,3)4/h5-6,20H,7H2,1-4H3,(H2,17,19,21)/b18-8+.
What are the key properties of 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea?
1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea has a molecular weight of 331.84 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea is sourced from PubChem (CID 135445541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).