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

C22H25ClN4S — CID 4083329

IUPAC3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H25ClN4S/c1-17-7-9-19(10-8-17)15-27(13-4-12-26-14-11-24-16-26)22(28)25-21-6-3-5-20(23)18(21)2/h3,5-11,14,16H,4,12-13,15H2,1-2H3,(H,25,28)
InChIKeyLRMSNRXGCIQTTL-UHFFFAOYSA-N
MW412.99 g/mol
LogP5.44
Rot. Bonds7

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

3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea (PubChem CID 4083329) has the molecular formula C22H25ClN4S and a molecular weight of 412.99 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
PubChem CID4083329
Molecular FormulaC22H25ClN4S
Molecular Weight412.99 g/mol
Exact Mass412.15
IUPAC Name3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H25ClN4S/c1-17-7-9-19(10-8-17)15-27(13-4-12-26-14-11-24-16-26)22(28)25-21-6-3-5-20(23)18(21)2/h3,5-11,14,16H,4,12-13,15H2,1-2H3,(H,25,28)
InChIKeyLRMSNRXGCIQTTL-UHFFFAOYSA-N
XLogP5.44
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.44
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

3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4198896
3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 17382552
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 5105028
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3392125
3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4205095
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
CID 4570004
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
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-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
CID 4688008

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea (CID 4083329) is 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea?
The InChIKey is LRMSNRXGCIQTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4S/c1-17-7-9-19(10-8-17)15-27(13-4-12-26-14-11-24-16-26)22(28)25-21-6-3-5-20(23)18(21)2/h3,5-11,14,16H,4,12-13,15H2,1-2H3,(H,25,28).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea?
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea has a molecular weight of 412.99 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 4083329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).