(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione

C22H22N2S — CID 3273462

IUPAC(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione
SMILESS=C(c1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2S/c25-22(21-12-6-10-19-9-4-5-11-20(19)21)24-15-13-23(14-16-24)17-18-7-2-1-3-8-18/h1-12H,13-17H2
InChIKeyNEQLGLKHFNRBBO-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.33
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione

(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione (PubChem CID 3273462) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione
PubChem CID3273462
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione
SMILESS=C(c1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2S/c25-22(21-12-6-10-19-9-4-5-11-20(19)21)24-15-13-23(14-16-24)17-18-7-2-1-3-8-18/h1-12H,13-17H2
InChIKeyNEQLGLKHFNRBBO-UHFFFAOYSA-N
XLogP4.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione
CID 101069895
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 70200614
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)naphthalene-1-carboxamide
CID 42698902
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione (CID 3273462) is (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione is S=C(c1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione?
The InChIKey is NEQLGLKHFNRBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c25-22(21-12-6-10-19-9-4-5-11-20(19)21)24-15-13-23(14-16-24)17-18-7-2-1-3-8-18/h1-12H,13-17H2.
What are the key properties of (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione?
(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione has a molecular weight of 346.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione is sourced from PubChem (CID 3273462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).