N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

C20H25N3O2S — CID 8017270

IUPACN-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-25-18-9-7-16(8-10-18)21-20(26)23-13-11-22(12-14-23)17-5-4-6-19(15-17)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,26)
InChIKeyHNVHWNHGOHSLEE-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.61
Rot. Bonds5

About N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8017270) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8017270
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-25-18-9-7-16(8-10-18)21-20(26)23-13-11-22(12-14-23)17-5-4-6-19(15-17)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,26)
InChIKeyHNVHWNHGOHSLEE-UHFFFAOYSA-N
XLogP3.61
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8681550
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113542
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 8017270) is N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is HNVHWNHGOHSLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-25-18-9-7-16(8-10-18)21-20(26)23-13-11-22(12-14-23)17-5-4-6-19(15-17)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,26).
What are the key properties of N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 371.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8017270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).