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

C20H25N3OS — CID 1448240

IUPACN-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-3-16-7-9-17(10-8-16)21-20(25)23-13-11-22(12-14-23)18-5-4-6-19(15-18)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,25)
InChIKeyIZFZPHXRJBSBPW-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.78
Rot. Bonds4

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

N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 1448240) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID1448240
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-3-16-7-9-17(10-8-16)21-20(25)23-13-11-22(12-14-23)18-5-4-6-19(15-18)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,25)
InChIKeyIZFZPHXRJBSBPW-UHFFFAOYSA-N
XLogP3.78
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.78
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 N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 1448240) is N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is CCc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is IZFZPHXRJBSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-3-16-7-9-17(10-8-16)21-20(25)23-13-11-22(12-14-23)18-5-4-6-19(15-18)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,25).
What are the key properties of N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 355.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1448240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).