3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide

C23H25N3S — CID 19655324

IUPAC3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3cccc4ccccc34)CC2C)cc1
InChIInChI=1S/C23H25N3S/c1-17-10-12-20(13-11-17)26-15-14-25(16-18(26)2)23(27)24-22-9-5-7-19-6-3-4-8-21(19)22/h3-13,18H,14-16H2,1-2H3,(H,24,27)
InChIKeyROCNZHXLZCPXOY-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.06
Rot. Bonds2

About 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide

3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide (PubChem CID 19655324) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
PubChem CID19655324
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC Name3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3cccc4ccccc34)CC2C)cc1
InChIInChI=1S/C23H25N3S/c1-17-10-12-20(13-11-17)26-15-14-25(16-18(26)2)23(27)24-22-9-5-7-19-6-3-4-8-21(19)22/h3-13,18H,14-16H2,1-2H3,(H,24,27)
InChIKeyROCNZHXLZCPXOY-UHFFFAOYSA-N
XLogP5.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
4-(4-methoxyphenyl)-3-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 5005350
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide
CID 23991043
4-methyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19653802
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
N-(2-chlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 3814610
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 19655355
4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 25098148

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide?
The IUPAC name of 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide (CID 19655324) is 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide is Cc1ccc(N2CCN(C(=S)Nc3cccc4ccccc34)CC2C)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide?
The InChIKey is ROCNZHXLZCPXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S/c1-17-10-12-20(13-11-17)26-15-14-25(16-18(26)2)23(27)24-22-9-5-7-19-6-3-4-8-21(19)22/h3-13,18H,14-16H2,1-2H3,(H,24,27).
What are the key properties of 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide?
3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide has a molecular weight of 375.54 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 19655324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).