1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea

C20H26N2O2S — CID 100733459

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCC[C@H](NC(=S)Nc1cc(C)ccc1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O2S/c1-6-16(15-9-10-18(23-4)19(12-15)24-5)21-20(25)22-17-11-13(2)7-8-14(17)3/h7-12,16H,6H2,1-5H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyFUDWABBFIZMVFY-INIZCTEOSA-N
MW358.51 g/mol
LogP4.76
Rot. Bonds6

About 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea

1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 100733459) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID100733459
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCC[C@H](NC(=S)Nc1cc(C)ccc1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O2S/c1-6-16(15-9-10-18(23-4)19(12-15)24-5)21-20(25)22-17-11-13(2)7-8-14(17)3/h7-12,16H,6H2,1-5H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyFUDWABBFIZMVFY-INIZCTEOSA-N
XLogP4.76
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.76
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-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
CID 133216449
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-(2-methylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675375
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
CID 100644151
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea (CID 100733459) is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea is CC[C@H](NC(=S)Nc1cc(C)ccc1C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is FUDWABBFIZMVFY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-6-16(15-9-10-18(23-4)19(12-15)24-5)21-20(25)22-17-11-13(2)7-8-14(17)3/h7-12,16H,6H2,1-5H3,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea?
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 100733459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).