N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

C21H22N4S — CID 19293421

IUPACN-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H22N4S/c26-21(23-20-9-3-7-18-6-1-2-8-19(18)20)25-13-11-24(12-14-25)16-17-5-4-10-22-15-17/h1-10,15H,11-14,16H2,(H,23,26)
InChIKeyXGZWZULTTQGZRY-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.75
Rot. Bonds3

About N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19293421) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID19293421
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC NameN-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H22N4S/c26-21(23-20-9-3-7-18-6-1-2-8-19(18)20)25-13-11-24(12-14-25)16-17-5-4-10-22-15-17/h1-10,15H,11-14,16H2,(H,23,26)
InChIKeyXGZWZULTTQGZRY-UHFFFAOYSA-N
XLogP3.75
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.75
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

N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
4-methyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19653802
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108531
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293452
N-(2,3-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149203
4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 25098148
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (CID 19293421) is N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is S=C(Nc1cccc2ccccc12)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is XGZWZULTTQGZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c26-21(23-20-9-3-7-18-6-1-2-8-19(18)20)25-13-11-24(12-14-25)16-17-5-4-10-22-15-17/h1-10,15H,11-14,16H2,(H,23,26).
What are the key properties of N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 362.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19293421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).