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

C24H30N4S — CID 17382552

IUPAC3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
SMILESCCc1c(C)cccc1NC(=S)N(CCCn1ccnc1)Cc1ccccc1C
InChIInChI=1S/C24H30N4S/c1-4-22-20(3)10-7-12-23(22)26-24(29)28(15-8-14-27-16-13-25-18-27)17-21-11-6-5-9-19(21)2/h5-7,9-13,16,18H,4,8,14-15,17H2,1-3H3,(H,26,29)
InChIKeyZAVQXTQWFUSAMI-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.35
Rot. Bonds8

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

3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea (PubChem CID 17382552) has the molecular formula C24H30N4S and a molecular weight of 406.60 g/mol. Its IUPAC name is 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
PubChem CID17382552
Molecular FormulaC24H30N4S
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Name3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
SMILESCCc1c(C)cccc1NC(=S)N(CCCn1ccnc1)Cc1ccccc1C
InChIInChI=1S/C24H30N4S/c1-4-22-20(3)10-7-12-23(22)26-24(29)28(15-8-14-27-16-13-25-18-27)17-21-11-6-5-9-19(21)2/h5-7,9-13,16,18H,4,8,14-15,17H2,1-3H3,(H,26,29)
InChIKeyZAVQXTQWFUSAMI-UHFFFAOYSA-N
XLogP5.35
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.35
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-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4123623
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
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]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 4549002
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
1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea
CID 4319131
3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4205095
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4625166
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3392125
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?
The IUPAC name of 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea (CID 17382552) is 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?
The canonical SMILES for 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea is CCc1c(C)cccc1NC(=S)N(CCCn1ccnc1)Cc1ccccc1C.
What is the InChIKey of 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?
The InChIKey is ZAVQXTQWFUSAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4S/c1-4-22-20(3)10-7-12-23(22)26-24(29)28(15-8-14-27-16-13-25-18-27)17-21-11-6-5-9-19(21)2/h5-7,9-13,16,18H,4,8,14-15,17H2,1-3H3,(H,26,29).
What are the key properties of 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?
3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea has a molecular weight of 406.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea is sourced from PubChem (CID 17382552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).