N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

C20H25N3OS — CID 1429148

IUPACN-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C20H25N3OS/c1-3-16-7-4-5-10-19(16)21-20(25)23-13-11-22(12-14-23)17-8-6-9-18(15-17)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,25)
InChIKeyBMKUTARGHWTVFQ-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.78
Rot. Bonds4

About N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 1429148) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID1429148
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C20H25N3OS/c1-3-16-7-4-5-10-19(16)21-20(25)23-13-11-22(12-14-23)17-8-6-9-18(15-17)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,25)
InChIKeyBMKUTARGHWTVFQ-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-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 1429148) is N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is CCc1ccccc1NC(=S)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is BMKUTARGHWTVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-3-16-7-4-5-10-19(16)21-20(25)23-13-11-22(12-14-23)17-8-6-9-18(15-17)24-2/h4-10,15H,3,11-14H2,1-2H3,(H,21,25).
What are the key properties of N-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
N-(2-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-(2-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1429148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).