3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea

C23H26N4S — CID 23789776

IUPAC3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C23H26N4S/c1-23(2,3)18-10-12-19(13-11-18)26-22(28)27(16-20-8-4-6-14-24-20)17-21-9-5-7-15-25-21/h4-15H,16-17H2,1-3H3,(H,26,28)
InChIKeyWAMYFLCVCCPFOI-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.17
Rot. Bonds5

About 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea

3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea (PubChem CID 23789776) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
PubChem CID23789776
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C23H26N4S/c1-23(2,3)18-10-12-19(13-11-18)26-22(28)27(16-20-8-4-6-14-24-20)17-21-9-5-7-15-25-21/h4-15H,16-17H2,1-3H3,(H,26,28)
InChIKeyWAMYFLCVCCPFOI-UHFFFAOYSA-N
XLogP5.17
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.17
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-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577
1-methyl-3-phenyl-1-(pyridin-2-ylmethyl)thiourea
CID 115587724
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4118039
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387836
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 22778374
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4281244
N-(4-tert-butylphenyl)-N'-pyridin-2-yloxamide
CID 108525928
3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23736254
N-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171748

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea (CID 23789776) is 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea is CC(C)(C)c1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The InChIKey is WAMYFLCVCCPFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-23(2,3)18-10-12-19(13-11-18)26-22(28)27(16-20-8-4-6-14-24-20)17-21-9-5-7-15-25-21/h4-15H,16-17H2,1-3H3,(H,26,28).
What are the key properties of 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea has a molecular weight of 390.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 23789776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).