1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C13H17N3O2S — CID 135501957

IUPAC1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C13H17N3O2S/c17-11-5-3-10(4-6-11)8-15-16-13(19)14-9-12-2-1-7-18-12/h3-6,8,12,17H,1-2,7,9H2,(H2,14,16,19)/b15-8+
InChIKeyCXEHDZAFQYXADW-OVCLIPMQSA-N
MW279.36 g/mol
LogP1.37
Rot. Bonds4

About 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 135501957) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID135501957
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C13H17N3O2S/c17-11-5-3-10(4-6-11)8-15-16-13(19)14-9-12-2-1-7-18-12/h3-6,8,12,17H,1-2,7,9H2,(H2,14,16,19)/b15-8+
InChIKeyCXEHDZAFQYXADW-OVCLIPMQSA-N
XLogP1.37
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
(E)-N'-(4-hydroxybenzylidene)morpholine-4-carbothiohydrazide
CID 135519959
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
N1-tetrahydrofuran-2-ylmethyl-2-(3,5-dibromo-4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472968
N1-tetrahydrofuran-2-ylmethyl-2-(4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566112
4-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135562887
1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 135521468
1-cyclohexyl-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 136782188
4-hydroxybenzaldehyde N-allylthiosemicarbazone
CID 135459009
2-Hydroxy-benzaldehyde4-(beta-D-glucopyranosyl)thiosemicarbazone
CID 136002691
4-Hydroxy-benzaldehyde 4-(beta-D-glucopyranosyl)thiosemicarbazone
CID 136002692
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 145975186

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 135501957) is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Oc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is CXEHDZAFQYXADW-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-11-5-3-10(4-6-11)8-15-16-13(19)14-9-12-2-1-7-18-12/h3-6,8,12,17H,1-2,7,9H2,(H2,14,16,19)/b15-8+.
What are the key properties of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 279.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 135501957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).