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

C23H31N3OS — CID 2957070

IUPACN-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(Cc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C23H31N3OS/c1-4-18(2)20-8-10-21(11-9-20)24-23(28)26-14-12-25(13-15-26)17-19-6-5-7-22(16-19)27-3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,24,28)
InChIKeyLSKSHUZXLJUOSF-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.72
Rot. Bonds6

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

N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 2957070) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID2957070
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC NameN-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(Cc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C23H31N3OS/c1-4-18(2)20-8-10-21(11-9-20)24-23(28)26-14-12-25(13-15-26)17-19-6-5-7-22(16-19)27-3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,24,28)
InChIKeyLSKSHUZXLJUOSF-UHFFFAOYSA-N
XLogP4.72
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289450
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 17281533
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
CID 9214905
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 2957070) is N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is CCC(C)c1ccc(NC(=S)N2CCN(Cc3cccc(OC)c3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is LSKSHUZXLJUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-4-18(2)20-8-10-21(11-9-20)24-23(28)26-14-12-25(13-15-26)17-19-6-5-7-22(16-19)27-3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,24,28).
What are the key properties of N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 397.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2957070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).