1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea

C19H20N4OS — CID 100636951

IUPAC1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
SMILESCOc1cccc(NC(=S)NCc2ccccc2-n2ccnc2C)c1
InChIInChI=1S/C19H20N4OS/c1-14-20-10-11-23(14)18-9-4-3-6-15(18)13-21-19(25)22-16-7-5-8-17(12-16)24-2/h3-12H,13H2,1-2H3,(H2,21,22,25)
InChIKeyWIAGPBQUCFALFO-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.68
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea

1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea (PubChem CID 100636951) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
PubChem CID100636951
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
SMILESCOc1cccc(NC(=S)NCc2ccccc2-n2ccnc2C)c1
InChIInChI=1S/C19H20N4OS/c1-14-20-10-11-23(14)18-9-4-3-6-15(18)13-21-19(25)22-16-7-5-8-17(12-16)24-2/h3-12H,13H2,1-2H3,(H2,21,22,25)
InChIKeyWIAGPBQUCFALFO-UHFFFAOYSA-N
XLogP3.68
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 94800208
3-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 28568439
1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100638046
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100637696
1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100639847
(2S)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)propanamide
CID 92675979
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
3,5-dichloro-4-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 51126235
1-(2,4-difluorophenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47085409

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea (CID 100636951) is 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea is COc1cccc(NC(=S)NCc2ccccc2-n2ccnc2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
The InChIKey is WIAGPBQUCFALFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-14-20-10-11-23(14)18-9-4-3-6-15(18)13-21-19(25)22-16-7-5-8-17(12-16)24-2/h3-12H,13H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea has a molecular weight of 352.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 100636951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).