1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea

C20H26N2OS — CID 133215619

IUPAC1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(C(CC(C)C)NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C20H26N2OS/c1-14(2)12-19(16-8-10-18(23-4)11-9-16)22-20(24)21-17-7-5-6-15(3)13-17/h5-11,13-14,19H,12H2,1-4H3,(H2,21,22,24)
InChIKeyCZTSOYRHHAKZKJ-UHFFFAOYSA-N
MW342.51 g/mol
LogP5.08
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea

1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea (PubChem CID 133215619) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
PubChem CID133215619
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(C(CC(C)C)NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C20H26N2OS/c1-14(2)12-19(16-8-10-18(23-4)11-9-16)22-20(24)21-17-7-5-6-15(3)13-17/h5-11,13-14,19H,12H2,1-4H3,(H2,21,22,24)
InChIKeyCZTSOYRHHAKZKJ-UHFFFAOYSA-N
XLogP5.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662
1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655920
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 133215686
1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656058
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3-methylbenzamide
CID 43916366
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea (CID 133215619) is 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea is COc1ccc(C(CC(C)C)NC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea?
The InChIKey is CZTSOYRHHAKZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-14(2)12-19(16-8-10-18(23-4)11-9-16)22-20(24)21-17-7-5-6-15(3)13-17/h5-11,13-14,19H,12H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea?
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea has a molecular weight of 342.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 133215619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).