(3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione

C13H16Cl2N2OS — CID 963027

IUPAC(3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
SMILESOCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2OS/c14-11-2-1-10(9-12(11)15)13(19)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2
InChIKeyLBOZHQUNGDNWNA-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.28
Rot. Bonds3

About (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione

(3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione (PubChem CID 963027) has the molecular formula C13H16Cl2N2OS and a molecular weight of 319.26 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
PubChem CID963027
Molecular FormulaC13H16Cl2N2OS
Molecular Weight319.26 g/mol
Exact Mass318.04
IUPAC Name(3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
SMILESOCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2OS/c14-11-2-1-10(9-12(11)15)13(19)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2
InChIKeyLBOZHQUNGDNWNA-UHFFFAOYSA-N
XLogP2.28
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
The IUPAC name of (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione (CID 963027) is (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione is OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
The InChIKey is LBOZHQUNGDNWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS/c14-11-2-1-10(9-12(11)15)13(19)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2.
What are the key properties of (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
(3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione has a molecular weight of 319.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 963027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).