1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

C21H20ClN3S — CID 3600302

IUPAC1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C21H20ClN3S/c1-16-9-10-19(22)12-20(16)24-21(26)25(14-17-6-3-2-4-7-17)15-18-8-5-11-23-13-18/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyHFEWPOYKRPXSJH-UHFFFAOYSA-N
MW381.93 g/mol
LogP5.44
Rot. Bonds5

About 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3600302) has the molecular formula C21H20ClN3S and a molecular weight of 381.93 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3600302
Molecular FormulaC21H20ClN3S
Molecular Weight381.93 g/mol
Exact Mass381.11
IUPAC Name1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C21H20ClN3S/c1-16-9-10-19(22)12-20(16)24-21(26)25(14-17-6-3-2-4-7-17)15-18-8-5-11-23-13-18/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyHFEWPOYKRPXSJH-UHFFFAOYSA-N
XLogP5.44
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3600302) is 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is HFEWPOYKRPXSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3S/c1-16-9-10-19(22)12-20(16)24-21(26)25(14-17-6-3-2-4-7-17)15-18-8-5-11-23-13-18/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 381.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3600302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).