1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea

C12H17N3O2S — CID 135521468

IUPAC1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1ccc(O)cc1
InChIInChI=1S/C12H17N3O2S/c1-9(10-3-5-11(16)6-4-10)14-15-12(18)13-7-8-17-2/h3-6,16H,7-8H2,1-2H3,(H2,13,15,18)/b14-9+
InChIKeySMSHEMNTRBQKDX-NTEUORMPSA-N
MW267.35 g/mol
LogP1.23
Rot. Bonds5

About 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 135521468) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID135521468
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1ccc(O)cc1
InChIInChI=1S/C12H17N3O2S/c1-9(10-3-5-11(16)6-4-10)14-15-12(18)13-7-8-17-2/h3-6,16H,7-8H2,1-2H3,(H2,13,15,18)/b14-9+
InChIKeySMSHEMNTRBQKDX-NTEUORMPSA-N
XLogP1.23
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
1-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9608856
(E)-N'-(4-hydroxybenzylidene)morpholine-4-carbothiohydrazide
CID 135519959
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
4-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135562887
1-(2-methoxyethyl)-3-[(E)-1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 9627256
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 9680855
1-(2-methoxyethyl)-3-[[(1E)-1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]amino]thiourea
CID 135521507
4'-Hydroxyacetophenone, thiosemicarbazone
CID 135523673
1-(2-methoxyethyl)-3-[(E)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 9681990
1-cyclohexyl-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135520036
1-(2-methoxyethyl)-3-[(E)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9626170

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea (CID 135521468) is 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C(\C)c1ccc(O)cc1.
What is the InChIKey of 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is SMSHEMNTRBQKDX-NTEUORMPSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(10-3-5-11(16)6-4-10)14-15-12(18)13-7-8-17-2/h3-6,16H,7-8H2,1-2H3,(H2,13,15,18)/b14-9+.
What are the key properties of 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 135521468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).