1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H21N3O2S — CID 135733309

IUPAC1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N\NC(=S)NC[C@H]1CCCO1)c1cc(C)ccc1O
InChIInChI=1S/C15H21N3O2S/c1-10-5-6-14(19)13(8-10)11(2)17-18-15(21)16-9-12-4-3-7-20-12/h5-6,8,12,19H,3-4,7,9H2,1-2H3,(H2,16,18,21)/b17-11+/t12-/m1/s1
InChIKeyYRGOGAWYNLCALD-PBSOMRJOSA-N
MW307.42 g/mol
LogP2.07
Rot. Bonds4

About 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 135733309) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID135733309
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N\NC(=S)NC[C@H]1CCCO1)c1cc(C)ccc1O
InChIInChI=1S/C15H21N3O2S/c1-10-5-6-14(19)13(8-10)11(2)17-18-15(21)16-9-12-4-3-7-20-12/h5-6,8,12,19H,3-4,7,9H2,1-2H3,(H2,16,18,21)/b17-11+/t12-/m1/s1
InChIKeyYRGOGAWYNLCALD-PBSOMRJOSA-N
XLogP2.07
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9217918
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
1-cyclohexyl-3-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]thiourea
CID 135731260
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 135733309) is 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is C/C(=N\NC(=S)NC[C@H]1CCCO1)c1cc(C)ccc1O.
What is the InChIKey of 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is YRGOGAWYNLCALD-PBSOMRJOSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-5-6-14(19)13(8-10)11(2)17-18-15(21)16-9-12-4-3-7-20-12/h5-6,8,12,19H,3-4,7,9H2,1-2H3,(H2,16,18,21)/b17-11+/t12-/m1/s1.
What are the key properties of 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 307.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 135733309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).