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

C15H23N3O3S — CID 2917650

IUPACN-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(CCO)CC2)c(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-20-12-3-4-13(14(11-12)21-2)16-15(22)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,22)
InChIKeyPCSRQDFXBKXYBN-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.01
Rot. Bonds5

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

N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (PubChem CID 2917650) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
PubChem CID2917650
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(CCO)CC2)c(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-20-12-3-4-13(14(11-12)21-2)16-15(22)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,22)
InChIKeyPCSRQDFXBKXYBN-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'}

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100570984
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
2-(2,4-dimethoxyphenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 39959114
N-(2,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106186
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134121134
4-(2-hydroxyethyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 43393054
3-(azepan-1-yl)-N-(2,4-dimethoxyphenyl)propanamide;hydrochloride
CID 2901116

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (CID 2917650) is N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(CCO)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The InChIKey is PCSRQDFXBKXYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-20-12-3-4-13(14(11-12)21-2)16-15(22)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,22).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
N-(2,4-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-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2917650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).