3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea

C15H23N3O2S — CID 135922153

IUPAC3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)/N=C\c1cccc(OCC)c1O
InChIInChI=1S/C15H23N3O2S/c1-4-6-10-16-15(21)18(3)17-11-12-8-7-9-13(14(12)19)20-5-2/h7-9,11,19H,4-6,10H2,1-3H3,(H,16,21)/b17-11-
InChIKeySJICSSTWPMQQLJ-BOPFTXTBSA-N
MW309.44 g/mol
LogP2.73
Rot. Bonds7

About 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea

3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea (PubChem CID 135922153) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
PubChem CID135922153
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)/N=C\c1cccc(OCC)c1O
InChIInChI=1S/C15H23N3O2S/c1-4-6-10-16-15(21)18(3)17-11-12-8-7-9-13(14(12)19)20-5-2/h7-9,11,19H,4-6,10H2,1-3H3,(H,16,21)/b17-11-
InChIKeySJICSSTWPMQQLJ-BOPFTXTBSA-N
XLogP2.73
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]dodecanamide
CID 3536495
2-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695
2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenol
CID 169381520
2-ethoxy-6-[(E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 139177834
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135731060
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
CID 135676197
2-ethoxy-6-(phenyliminomethyl)phenol
CID 135657442
2-[[(2R)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-6-ethoxyphenol
CID 135595845
2-[(2,6-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 135657455
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852425
2-ethoxy-6-[(4-iodophenyl)iminomethyl]phenol
CID 135595177

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea (CID 135922153) is 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea is CCCCNC(=S)N(C)/N=C\c1cccc(OCC)c1O.
What is the InChIKey of 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The InChIKey is SJICSSTWPMQQLJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-6-10-16-15(21)18(3)17-11-12-8-7-9-13(14(12)19)20-5-2/h7-9,11,19H,4-6,10H2,1-3H3,(H,16,21)/b17-11-.
What are the key properties of 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea has a molecular weight of 309.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 135922153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).