4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide

C22H21N3OS — CID 25098148

IUPAC4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C22H21N3OS/c26-21(18-8-2-1-3-9-18)24-13-15-25(16-14-24)22(27)23-20-12-6-10-17-7-4-5-11-19(17)20/h1-12H,13-16H2,(H,23,27)
InChIKeyMQBYTKVWTZLMAA-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.99
Rot. Bonds2

About 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide

4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide (PubChem CID 25098148) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
PubChem CID25098148
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C22H21N3OS/c26-21(18-8-2-1-3-9-18)24-13-15-25(16-14-24)22(27)23-20-12-6-10-17-7-4-5-11-19(17)20/h1-12H,13-16H2,(H,23,27)
InChIKeyMQBYTKVWTZLMAA-UHFFFAOYSA-N
XLogP3.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19653802
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-naphthalen-1-ylurea
CID 1056346
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 55553446
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
N-naphthalen-1-yl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54835242
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293421
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
4-benzoylpiperazine-1-carbothialdehyde
CID 145488084
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 2169062
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718
4-formyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3736870

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide (CID 25098148) is 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide is O=C(c1ccccc1)N1CCN(C(=S)Nc2cccc3ccccc23)CC1.
What is the InChIKey of 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide?
The InChIKey is MQBYTKVWTZLMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-21(18-8-2-1-3-9-18)24-13-15-25(16-14-24)22(27)23-20-12-6-10-17-7-4-5-11-19(17)20/h1-12H,13-16H2,(H,23,27).
What are the key properties of 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide?
4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide has a molecular weight of 375.50 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 25098148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).