1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea

C20H25FN2O2S — CID 9238302

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CCCN(C)C(=S)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H25FN2O2S/c1-23(20(26)22-14-16-6-9-17(21)10-7-16)12-4-5-15-8-11-18(24-2)19(13-15)25-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,26)
InChIKeyKJZYVCRJTUZRBW-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.78
Rot. Bonds8

About 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea

1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea (PubChem CID 9238302) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea
PubChem CID9238302
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CCCN(C)C(=S)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H25FN2O2S/c1-23(20(26)22-14-16-6-9-17(21)10-7-16)12-4-5-15-8-11-18(24-2)19(13-15)25-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,26)
InChIKeyKJZYVCRJTUZRBW-UHFFFAOYSA-N
XLogP3.78
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate
CID 9054223
1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
CID 3436752
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 9461404
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24606174
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea (CID 9238302) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea is COc1ccc(CCCN(C)C(=S)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea?
The InChIKey is KJZYVCRJTUZRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-23(20(26)22-14-16-6-9-17(21)10-7-16)12-4-5-15-8-11-18(24-2)19(13-15)25-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,26).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea?
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea has a molecular weight of 376.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 9238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).