1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea

C19H24N2OS — CID 19650169

IUPAC1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCCCc1ccccc1
InChIInChI=1S/C19H24N2OS/c1-15-11-12-18(22-2)17(14-15)21-19(23)20-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,20,21,23)
InChIKeyHIHURXJRVYAXOE-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.31
Rot. Bonds7

About 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea

1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea (PubChem CID 19650169) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
PubChem CID19650169
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCCCc1ccccc1
InChIInChI=1S/C19H24N2OS/c1-15-11-12-18(22-2)17(14-15)21-19(23)20-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,20,21,23)
InChIKeyHIHURXJRVYAXOE-UHFFFAOYSA-N
XLogP4.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.31
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'}

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Related Compounds

1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3433038
1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818750
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea
CID 87723502
1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
CID 7939337
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea (CID 19650169) is 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea is COc1ccc(C)cc1NC(=S)NCCCCc1ccccc1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea?
The InChIKey is HIHURXJRVYAXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-15-11-12-18(22-2)17(14-15)21-19(23)20-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea?
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea has a molecular weight of 328.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea is sourced from PubChem (CID 19650169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).