N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide

C21H27N3O2S — CID 19289440

IUPACN-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C21H27N3O2S/c1-3-26-20-10-5-4-9-19(20)22-21(27)24-13-11-23(12-14-24)16-17-7-6-8-18(15-17)25-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,22,27)
InChIKeyNLDKZNQKZWVEMJ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.61
Rot. Bonds6

About N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide

N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289440) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289440
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C21H27N3O2S/c1-3-26-20-10-5-4-9-19(20)22-21(27)24-13-11-23(12-14-24)16-17-7-6-8-18(15-17)25-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,22,27)
InChIKeyNLDKZNQKZWVEMJ-UHFFFAOYSA-N
XLogP3.61
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
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

4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289450
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 2957070
N-(2-ethoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86987229
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674
N-(2-ethoxyphenyl)morpholine-4-carbothioamide
CID 3863223
1-[(3-ethoxyphenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 43920258
N-(2,4-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100570984
2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 3738607

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 19289440) is N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is CCOc1ccccc1NC(=S)N1CCN(Cc2cccc(OC)c2)CC1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is NLDKZNQKZWVEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-3-26-20-10-5-4-9-19(20)22-21(27)24-13-11-23(12-14-24)16-17-7-6-8-18(15-17)25-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,22,27).
What are the key properties of N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 385.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).