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

C22H30N2O2S — CID 2957972

IUPAC1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H30N2O2S/c1-6-15(3)16-8-10-17(11-9-16)19(7-2)24-22(27)23-18-12-13-20(25-4)21(14-18)26-5/h8-15,19H,6-7H2,1-5H3,(H2,23,24,27)
InChIKeyGMPNBOVHWZNVLT-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.66
Rot. Bonds8

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

1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 2957972) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID2957972
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H30N2O2S/c1-6-15(3)16-8-10-17(11-9-16)19(7-2)24-22(27)23-18-12-13-20(25-4)21(14-18)26-5/h8-15,19H,6-7H2,1-5H3,(H2,23,24,27)
InChIKeyGMPNBOVHWZNVLT-UHFFFAOYSA-N
XLogP5.66
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 1297366
1-(4-butan-2-ylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 2956234

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 2957972) is 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea is CCC(C)c1ccc(C(CC)NC(=S)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is GMPNBOVHWZNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-6-15(3)16-8-10-17(11-9-16)19(7-2)24-22(27)23-18-12-13-20(25-4)21(14-18)26-5/h8-15,19H,6-7H2,1-5H3,(H2,23,24,27).
What are the key properties of 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 386.56 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2957972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).