1-butyl-3-(2-methoxy-5-methylphenyl)thiourea

C13H20N2OS — CID 8627468

IUPAC1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cc(C)ccc1OC
InChIInChI=1S/C13H20N2OS/c1-4-5-8-14-13(17)15-11-9-10(2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,17)
InChIKeyIKFMDJBYFKGCCW-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.09
Rot. Bonds5

About 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea

1-butyl-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 8627468) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID8627468
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cc(C)ccc1OC
InChIInChI=1S/C13H20N2OS/c1-4-5-8-14-13(17)15-11-9-10(2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,17)
InChIKeyIKFMDJBYFKGCCW-UHFFFAOYSA-N
XLogP3.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
3-(butylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109012484
1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3433038
N-butyl-2-(2-methoxy-5-methylphenyl)-2-oxoacetamide
CID 94268084
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818750
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea (CID 8627468) is 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea is CCCCNC(=S)Nc1cc(C)ccc1OC.
What is the InChIKey of 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is IKFMDJBYFKGCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-5-8-14-13(17)15-11-9-10(2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea?
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea has a molecular weight of 252.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 8627468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).