1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea

C17H22N4OS2 — CID 135846497

IUPAC1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1sc(-c2ccc(O)cc2)nc1C
InChIInChI=1S/C17H22N4OS2/c1-10-14(11(2)20-21-16(23)19-17(3,4)5)24-15(18-10)12-6-8-13(22)9-7-12/h6-9,22H,1-5H3,(H2,19,21,23)/b20-11+
InChIKeyAOGCWPCTDZOUBP-RGVLZGJSSA-N
MW362.52 g/mol
LogP3.81
Rot. Bonds3

About 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea

1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea (PubChem CID 135846497) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
PubChem CID135846497
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1sc(-c2ccc(O)cc2)nc1C
InChIInChI=1S/C17H22N4OS2/c1-10-14(11(2)20-21-16(23)19-17(3,4)5)24-15(18-10)12-6-8-13(22)9-7-12/h6-9,22H,1-5H3,(H2,19,21,23)/b20-11+
InChIKeyAOGCWPCTDZOUBP-RGVLZGJSSA-N
XLogP3.81
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

methyl N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]carbamate
CID 135673312
1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135846398
2-(4-fluorophenyl)-N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]acetamide
CID 135846526
1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
CID 2746328
[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]thiourea
CID 14612310
3-chloro-N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]benzamide
CID 135846424
N-[1-[2-[5-[N-(tert-butylamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-2-methylpropan-2-amine
CID 6399946
N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide
CID 135673252
4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbothioamide
CID 82425828
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine
CID 122498759
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837726

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea (CID 135846497) is 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea is C/C(=N\NC(=S)NC(C)(C)C)c1sc(-c2ccc(O)cc2)nc1C.
What is the InChIKey of 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
The InChIKey is AOGCWPCTDZOUBP-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-10-14(11(2)20-21-16(23)19-17(3,4)5)24-15(18-10)12-6-8-13(22)9-7-12/h6-9,22H,1-5H3,(H2,19,21,23)/b20-11+.
What are the key properties of 1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea?
1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea has a molecular weight of 362.52 g/mol, XLogP of 3.81, 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)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea is sourced from PubChem (CID 135846497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).