3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C21H19Cl2N3S — CID 3512077

IUPAC3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H19Cl2N3S/c1-15-18(22)9-4-10-20(15)25-21(27)26(13-16-6-5-11-24-12-16)14-17-7-2-3-8-19(17)23/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyPNTNDOZMDDNEGR-UHFFFAOYSA-N
MW416.38 g/mol
LogP6.10
Rot. Bonds5

About 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3512077) has the molecular formula C21H19Cl2N3S and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3512077
Molecular FormulaC21H19Cl2N3S
Molecular Weight416.38 g/mol
Exact Mass415.07
IUPAC Name3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H19Cl2N3S/c1-15-18(22)9-4-10-20(15)25-21(27)26(13-16-6-5-11-24-12-16)14-17-7-2-3-8-19(17)23/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyPNTNDOZMDDNEGR-UHFFFAOYSA-N
XLogP6.10
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 56.10
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 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3512077) is 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is Cc1c(Cl)cccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is PNTNDOZMDDNEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3S/c1-15-18(22)9-4-10-20(15)25-21(27)26(13-16-6-5-11-24-12-16)14-17-7-2-3-8-19(17)23/h2-12H,13-14H2,1H3,(H,25,27).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 416.38 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3512077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).