3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea

C23H29N5S — CID 5112135

IUPAC3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCCn1ccnc1)Cc1cccnc1
InChIInChI=1S/C23H29N5S/c1-3-20-9-5-10-21(4-2)22(20)26-23(29)28(17-19-8-6-11-24-16-19)14-7-13-27-15-12-25-18-27/h5-6,8-12,15-16,18H,3-4,7,13-14,17H2,1-2H3,(H,26,29)
InChIKeyDBXUNFVWHLHWDS-UHFFFAOYSA-N
MW407.59 g/mol
LogP4.69
Rot. Bonds9

About 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea

3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 5112135) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID5112135
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCCn1ccnc1)Cc1cccnc1
InChIInChI=1S/C23H29N5S/c1-3-20-9-5-10-21(4-2)22(20)26-23(29)28(17-19-8-6-11-24-16-19)14-7-13-27-15-12-25-18-27/h5-6,8-12,15-16,18H,3-4,7,13-14,17H2,1-2H3,(H,26,29)
InChIKeyDBXUNFVWHLHWDS-UHFFFAOYSA-N
XLogP4.69
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.69
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-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 17382552
4-(hydroxymethyl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)benzamide
CID 46982431
N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-2-carboxamide
CID 119069459
trans-(1S,3S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 91783397
N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 74244457
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329
1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
CID 4570004
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 5020523
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
(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid
CID 154912669

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea (CID 5112135) is 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea is CCc1cccc(CC)c1NC(=S)N(CCCn1ccnc1)Cc1cccnc1.
What is the InChIKey of 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is DBXUNFVWHLHWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-3-20-9-5-10-21(4-2)22(20)26-23(29)28(17-19-8-6-11-24-16-19)14-7-13-27-15-12-25-18-27/h5-6,8-12,15-16,18H,3-4,7,13-14,17H2,1-2H3,(H,26,29).
What are the key properties of 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 407.59 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 5112135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).