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

C18H22N4O2S2 — CID 135846398

IUPAC1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N\NC(=S)NC[C@@H]1CCCO1)c1sc(-c2ccc(O)cc2)nc1C
InChIInChI=1S/C18H22N4O2S2/c1-11-16(26-17(20-11)13-5-7-14(23)8-6-13)12(2)21-22-18(25)19-10-15-4-3-9-24-15/h5-8,15,23H,3-4,9-10H2,1-2H3,(H2,19,22,25)/b21-12+/t15-/m0/s1
InChIKeyJONSYNUAXVHPBL-NGZBARDMSA-N
MW390.53 g/mol
LogP3.19
Rot. Bonds5

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

1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 135846398) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID135846398
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N\NC(=S)NC[C@@H]1CCCO1)c1sc(-c2ccc(O)cc2)nc1C
InChIInChI=1S/C18H22N4O2S2/c1-11-16(26-17(20-11)13-5-7-14(23)8-6-13)12(2)21-22-18(25)19-10-15-4-3-9-24-15/h5-8,15,23H,3-4,9-10H2,1-2H3,(H2,19,22,25)/b21-12+/t15-/m0/s1
InChIKeyJONSYNUAXVHPBL-NGZBARDMSA-N
XLogP3.19
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
CID 9409970
1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733309
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410097
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
2-(4-fluorophenyl)-N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]acetamide
CID 135846526
1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 29227247
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 135846398) is 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1sc(-c2ccc(O)cc2)nc1C.
What is the InChIKey of 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JONSYNUAXVHPBL-NGZBARDMSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-11-16(26-17(20-11)13-5-7-14(23)8-6-13)12(2)21-22-18(25)19-10-15-4-3-9-24-15/h5-8,15,23H,3-4,9-10H2,1-2H3,(H2,19,22,25)/b21-12+/t15-/m0/s1.
What are the key properties of 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 390.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 135846398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).