2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline

C27H27N3S — CID 141087074

IUPAC2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
SMILESNc1ccccc1Sc1ccccc1CN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C27H27N3S/c28-24-12-4-6-15-27(24)31-26-14-5-2-9-22(26)20-29-16-18-30(19-17-29)25-13-7-10-21-8-1-3-11-23(21)25/h1-15H,16-20,28H2
InChIKeyPFWMWMWWYMSTLB-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.90
Rot. Bonds5

About 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline

2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline (PubChem CID 141087074) has the molecular formula C27H27N3S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
PubChem CID141087074
Molecular FormulaC27H27N3S
Molecular Weight425.60 g/mol
Exact Mass425.19
IUPAC Name2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
SMILESNc1ccccc1Sc1ccccc1CN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C27H27N3S/c28-24-12-4-6-15-27(24)31-26-14-5-2-9-22(26)20-29-16-18-30(19-17-29)25-13-7-10-21-8-1-3-11-23(21)25/h1-15H,16-20,28H2
InChIKeyPFWMWMWWYMSTLB-UHFFFAOYSA-N
XLogP5.90
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine
CID 141087065
1-(2,3-dichlorophenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine;hydrochloride
CID 141087087
[2-[2-(piperidin-1-ylmethyl)phenyl]sulfanylphenyl]methanol
CID 12700538
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
1-benzhydryl-4-(naphthalen-1-ylmethyl)piperazine
CID 3431056
2-[4-(furan-2-ylmethyl)piperazin-1-yl]aniline
CID 19626878
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
2-[(4-tert-butylpiperazin-1-yl)methyl]aniline
CID 61430149
2-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]aniline
CID 166176366
2-(naphthalen-1-ylmethyl)-1,3-dihydroisoindol-4-amine
CID 43175805
4-naphthalen-1-ylpiperazine-1-carboximidamide
CID 4741231

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline?
The IUPAC name of 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline (CID 141087074) is 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline.
What is the SMILES notation for 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline?
The canonical SMILES for 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline is Nc1ccccc1Sc1ccccc1CN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline?
The InChIKey is PFWMWMWWYMSTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3S/c28-24-12-4-6-15-27(24)31-26-14-5-2-9-22(26)20-29-16-18-30(19-17-29)25-13-7-10-21-8-1-3-11-23(21)25/h1-15H,16-20,28H2.
What are the key properties of 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline?
2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline has a molecular weight of 425.60 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline is sourced from PubChem (CID 141087074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).