4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide

C23H31N3O4S — CID 54496252

IUPAC4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide
SMILESCOc1cc(OC)cc(N2CCN(C(=S)Nc3cc(C(C)O)c(C)cc3OC)CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-15-10-22(30-5)21(14-20(15)16(2)27)24-23(31)26-8-6-25(7-9-26)17-11-18(28-3)13-19(12-17)29-4/h10-14,16,27H,6-9H2,1-5H3,(H,24,31)
InChIKeyXZHZUUMTBXGQHS-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.59
Rot. Bonds6

About 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide

4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide (PubChem CID 54496252) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide
PubChem CID54496252
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide
SMILESCOc1cc(OC)cc(N2CCN(C(=S)Nc3cc(C(C)O)c(C)cc3OC)CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-15-10-22(30-5)21(14-20(15)16(2)27)24-23(31)26-8-6-25(7-9-26)17-11-18(28-3)13-19(12-17)29-4/h10-14,16,27H,6-9H2,1-5H3,(H,24,31)
InChIKeyXZHZUUMTBXGQHS-UHFFFAOYSA-N
XLogP3.59
TPSA66.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
CID 54396849
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide (CID 54496252) is 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide is COc1cc(OC)cc(N2CCN(C(=S)Nc3cc(C(C)O)c(C)cc3OC)CC2)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide?
The InChIKey is XZHZUUMTBXGQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-15-10-22(30-5)21(14-20(15)16(2)27)24-23(31)26-8-6-25(7-9-26)17-11-18(28-3)13-19(12-17)29-4/h10-14,16,27H,6-9H2,1-5H3,(H,24,31).
What are the key properties of 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide?
4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide has a molecular weight of 445.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 54496252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).