1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea

C19H21Cl2N3S — CID 2210184

IUPAC1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea
SMILESS=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N3S/c20-16-5-4-6-17(18(16)21)23-19(25)22-15-9-7-14(8-10-15)13-24-11-2-1-3-12-24/h4-10H,1-3,11-13H2,(H2,22,23,25)
InChIKeyHDFDCEHYEHBJDK-UHFFFAOYSA-N
MW394.37 g/mol
LogP5.79
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea

1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea (PubChem CID 2210184) has the molecular formula C19H21Cl2N3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea
PubChem CID2210184
Molecular FormulaC19H21Cl2N3S
Molecular Weight394.37 g/mol
Exact Mass393.08
IUPAC Name1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea
SMILESS=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N3S/c20-16-5-4-6-17(18(16)21)23-19(25)22-15-9-7-14(8-10-15)13-24-11-2-1-3-12-24/h4-10H,1-3,11-13H2,(H2,22,23,25)
InChIKeyHDFDCEHYEHBJDK-UHFFFAOYSA-N
XLogP5.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 55.79
H-Bond Donors ≤ 52
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-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea (CID 2210184) is 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea is S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
The InChIKey is HDFDCEHYEHBJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3S/c20-16-5-4-6-17(18(16)21)23-19(25)22-15-9-7-14(8-10-15)13-24-11-2-1-3-12-24/h4-10H,1-3,11-13H2,(H2,22,23,25).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea has a molecular weight of 394.37 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea is sourced from PubChem (CID 2210184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).