1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea

C21H28N2OS — CID 19675554

IUPAC1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C21H28N2OS/c1-5-15(3)16-10-12-17(13-11-16)20(6-2)23-21(25)22-18-8-7-9-19(14-18)24-4/h7-15,20H,5-6H2,1-4H3,(H2,22,23,25)
InChIKeyZQCLIJJHBDUBKK-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.65
Rot. Bonds7

About 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea

1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 19675554) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
PubChem CID19675554
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C21H28N2OS/c1-5-15(3)16-10-12-17(13-11-16)20(6-2)23-21(25)22-18-8-7-9-19(14-18)24-4/h7-15,20H,5-6H2,1-4H3,(H2,22,23,25)
InChIKeyZQCLIJJHBDUBKK-UHFFFAOYSA-N
XLogP5.65
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.65
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-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-[(1R)-1-phenylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100649697
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-(4-butan-2-ylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 2956234
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 1297366
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea (CID 19675554) is 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea is CCC(C)c1ccc(C(CC)NC(=S)Nc2cccc(OC)c2)cc1.
What is the InChIKey of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is ZQCLIJJHBDUBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-5-15(3)16-10-12-17(13-11-16)20(6-2)23-21(25)22-18-8-7-9-19(14-18)24-4/h7-15,20H,5-6H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea?
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 356.54 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19675554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).