1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea

C21H23ClN4OS — CID 4570004

IUPAC1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCCn2ccnc2)Cc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4OS/c1-27-19-8-4-7-18(14-19)24-21(28)26(12-5-11-25-13-10-23-16-25)15-17-6-2-3-9-20(17)22/h2-4,6-10,13-14,16H,5,11-12,15H2,1H3,(H,24,28)
InChIKeyFYVUJFMLVFQJGI-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.83
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea

1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 4570004) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
PubChem CID4570004
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCCn2ccnc2)Cc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4OS/c1-27-19-8-4-7-18(14-19)24-21(28)26(12-5-11-25-13-10-23-16-25)15-17-6-2-3-9-20(17)22/h2-4,6-10,13-14,16H,5,11-12,15H2,1H3,(H,24,28)
InChIKeyFYVUJFMLVFQJGI-UHFFFAOYSA-N
XLogP4.83
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.83
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-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4198896
3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea
CID 4204238
1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 4549002
3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4205095
1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea
CID 4319131
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3392125
3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 17382552
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329
3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4123623
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea (CID 4570004) is 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N(CCCn2ccnc2)Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is FYVUJFMLVFQJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-27-19-8-4-7-18(14-19)24-21(28)26(12-5-11-25-13-10-23-16-25)15-17-6-2-3-9-20(17)22/h2-4,6-10,13-14,16H,5,11-12,15H2,1H3,(H,24,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea?
1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 414.96 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 4570004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).