1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea

C22H25FN4OS — CID 4549002

IUPAC1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCn2ccnc2)Cc2ccccc2F)c(C)c1
InChIInChI=1S/C22H25FN4OS/c1-17-14-19(28-2)8-9-21(17)25-22(29)27(12-5-11-26-13-10-24-16-26)15-18-6-3-4-7-20(18)23/h3-4,6-10,13-14,16H,5,11-12,15H2,1-2H3,(H,25,29)
InChIKeyVETXFDUEVITDCO-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.63
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea

1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea (PubChem CID 4549002) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea
PubChem CID4549002
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCn2ccnc2)Cc2ccccc2F)c(C)c1
InChIInChI=1S/C22H25FN4OS/c1-17-14-19(28-2)8-9-21(17)25-22(29)27(12-5-11-26-13-10-24-16-26)15-18-6-3-4-7-20(18)23/h3-4,6-10,13-14,16H,5,11-12,15H2,1-2H3,(H,25,29)
InChIKeyVETXFDUEVITDCO-UHFFFAOYSA-N
XLogP4.63
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4205095
3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4198896
1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
CID 4570004
3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4123623
3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 17382552
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 16676748
3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea
CID 4204238
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 5105028

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea (CID 4549002) is 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea is COc1ccc(NC(=S)N(CCCn2ccnc2)Cc2ccccc2F)c(C)c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea?
The InChIKey is VETXFDUEVITDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-17-14-19(28-2)8-9-21(17)25-22(29)27(12-5-11-26-13-10-24-16-26)15-18-6-3-4-7-20(18)23/h3-4,6-10,13-14,16H,5,11-12,15H2,1-2H3,(H,25,29).
What are the key properties of 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea?
1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea has a molecular weight of 412.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea is sourced from PubChem (CID 4549002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).