4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide

C18H21N3O2S — CID 4740345

IUPAC4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)CCOc2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H21N3O2S/c19-18(24)21-10-8-20(9-11-21)17(22)7-12-23-16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H2,19,24)
InChIKeyIKRTXLVNYGDBLD-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.00
Rot. Bonds4

About 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide

4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide (PubChem CID 4740345) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide
PubChem CID4740345
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)CCOc2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H21N3O2S/c19-18(24)21-10-8-20(9-11-21)17(22)7-12-23-16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H2,19,24)
InChIKeyIKRTXLVNYGDBLD-UHFFFAOYSA-N
XLogP2.00
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.00
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

4-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-yl]-4-oxobutanoate
CID 2050458
4-naphthalen-2-yloxy-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764163
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
1-(3-phenoxypropanoyl)piperidine-4-carbothioamide
CID 39400729
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
N-hydroxy-8-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-yl]-8-oxooctanamide
CID 10238336
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
4-(3-phenoxypropanoyl)piperazine-1-sulfonamide
CID 61129937
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108753475
3-(3-hydroxyphenoxy)-1-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]propan-1-one
CID 4739811

Frequently Asked Questions

What is the IUPAC name of 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide (CID 4740345) is 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide is NC(=S)N1CCN(C(=O)CCOc2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide?
The InChIKey is IKRTXLVNYGDBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c19-18(24)21-10-8-20(9-11-21)17(22)7-12-23-16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H2,19,24).
What are the key properties of 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide?
4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide has a molecular weight of 343.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4740345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).