4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide

C19H25N3S — CID 9097497

IUPAC4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C19H25N3S/c1-2-10-20-19(23)22-13-11-21(12-14-22)15-17-8-5-7-16-6-3-4-9-18(16)17/h3-9H,2,10-15H2,1H3,(H,20,23)
InChIKeyZITVJHSONVMVEO-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.24
Rot. Bonds4

About 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide

4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide (PubChem CID 9097497) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
PubChem CID9097497
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C19H25N3S/c1-2-10-20-19(23)22-13-11-21(12-14-22)15-17-8-5-7-16-6-3-4-9-18(16)17/h3-9H,2,10-15H2,1H3,(H,20,23)
InChIKeyZITVJHSONVMVEO-UHFFFAOYSA-N
XLogP3.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.24
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-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide
CID 9097509
N-butyl-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 6468013
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
(2R)-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 8804679
4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984919
1-(naphthalen-1-ylmethyl)-N-propylpiperidin-4-amine
CID 60820486
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide (CID 9097497) is 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide?
The InChIKey is ZITVJHSONVMVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-2-10-20-19(23)22-13-11-21(12-14-22)15-17-8-5-7-16-6-3-4-9-18(16)17/h3-9H,2,10-15H2,1H3,(H,20,23).
What are the key properties of 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide?
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide has a molecular weight of 327.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 9097497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).