3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea

C19H24N2O2S — CID 8679385

IUPAC3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea
SMILESCCCCNC(=S)N(Cc1ccccc1O)c1ccccc1OC
InChIInChI=1S/C19H24N2O2S/c1-3-4-13-20-19(24)21(14-15-9-5-7-11-17(15)22)16-10-6-8-12-18(16)23-2/h5-12,22H,3-4,13-14H2,1-2H3,(H,20,24)
InChIKeyWZOUNURTBWFEDV-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.08
Rot. Bonds7

About 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea

3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea (PubChem CID 8679385) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea
PubChem CID8679385
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea
SMILESCCCCNC(=S)N(Cc1ccccc1O)c1ccccc1OC
InChIInChI=1S/C19H24N2O2S/c1-3-4-13-20-19(24)21(14-15-9-5-7-11-17(15)22)16-10-6-8-12-18(16)23-2/h5-12,22H,3-4,13-14H2,1-2H3,(H,20,24)
InChIKeyWZOUNURTBWFEDV-UHFFFAOYSA-N
XLogP4.08
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-3-methylthiourea
CID 8679384
1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-3-prop-2-enylthiourea
CID 8679383
1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea
CID 18289208
1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8679485
1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8679366
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-butylacetamide
CID 126143488
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561677
1,1-dibenzyl-3-butylthiourea
CID 3522415
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
N-[(2-hydroxyphenyl)methyl]-N-(2-methoxyphenyl)-2-(1-phenylethylideneamino)oxyacetamide
CID 4863454
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea?
The IUPAC name of 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea (CID 8679385) is 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea?
The canonical SMILES for 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea is CCCCNC(=S)N(Cc1ccccc1O)c1ccccc1OC.
What is the InChIKey of 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea?
The InChIKey is WZOUNURTBWFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-3-4-13-20-19(24)21(14-15-9-5-7-11-17(15)22)16-10-6-8-12-18(16)23-2/h5-12,22H,3-4,13-14H2,1-2H3,(H,20,24).
What are the key properties of 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea?
3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(2-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 8679385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).