1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea

C14H21N3O2S — CID 135676295

IUPAC1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C/c1cccc(OCC)c1O
InChIInChI=1S/C14H21N3O2S/c1-3-5-9-15-14(20)17-16-10-11-7-6-8-12(13(11)18)19-4-2/h6-8,10,18H,3-5,9H2,1-2H3,(H2,15,17,20)/b16-10+
InChIKeyCSRANEGMEUXBAD-MHWRWJLKSA-N
MW295.41 g/mol
LogP2.39
Rot. Bonds7

About 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea

1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135676295) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135676295
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C/c1cccc(OCC)c1O
InChIInChI=1S/C14H21N3O2S/c1-3-5-9-15-14(20)17-16-10-11-7-6-8-12(13(11)18)19-4-2/h6-8,10,18H,3-5,9H2,1-2H3,(H2,15,17,20)/b16-10+
InChIKeyCSRANEGMEUXBAD-MHWRWJLKSA-N
XLogP2.39
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
(2E)-2-[2-(2-phenoxyethoxy)benzylidene]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 9555040
1-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9653705
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135519866
2-((E)-{[3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)-6-methoxyphenol
CID 135613834
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6905615
1-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-methylthiourea
CID 9670180
1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-3-ethylthiourea
CID 9676858
1-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-propan-2-ylthiourea
CID 9689461

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea (CID 135676295) is 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea is CCCCNC(=S)N/N=C/c1cccc(OCC)c1O.
What is the InChIKey of 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is CSRANEGMEUXBAD-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-5-9-15-14(20)17-16-10-11-7-6-8-12(13(11)18)19-4-2/h6-8,10,18H,3-5,9H2,1-2H3,(H2,15,17,20)/b16-10+.
What are the key properties of 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135676295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).