N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

C15H23N3O3S — CID 800748

IUPACN-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(CCO)CC2)cc(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-20-13-9-12(10-14(11-13)21-2)16-15(22)18-5-3-17(4-6-18)7-8-19/h9-11,19H,3-8H2,1-2H3,(H,16,22)
InChIKeyJACUQVHAUUJCLO-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.01
Rot. Bonds5

About N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (PubChem CID 800748) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
PubChem CID800748
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(CCO)CC2)cc(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-20-13-9-12(10-14(11-13)21-2)16-15(22)18-5-3-17(4-6-18)7-8-19/h9-11,19H,3-8H2,1-2H3,(H,16,22)
InChIKeyJACUQVHAUUJCLO-UHFFFAOYSA-N
XLogP1.01
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (CID 800748) is N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(CCO)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The InChIKey is JACUQVHAUUJCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-20-13-9-12(10-14(11-13)21-2)16-15(22)18-5-3-17(4-6-18)7-8-19/h9-11,19H,3-8H2,1-2H3,(H,16,22).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide has a molecular weight of 325.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 800748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).