4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide

C16H25N3S — CID 3195261

IUPAC4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-3-14(2)17-16(20)19-11-9-18(10-12-19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20)
InChIKeyATHVMPMAUINGHF-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.48
Rot. Bonds4

About 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide

4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide (PubChem CID 3195261) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide
PubChem CID3195261
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-3-14(2)17-16(20)19-11-9-18(10-12-19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20)
InChIKeyATHVMPMAUINGHF-UHFFFAOYSA-N
XLogP2.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide (CID 3195261) is 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide is CCC(C)NC(=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide?
The InChIKey is ATHVMPMAUINGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-14(2)17-16(20)19-11-9-18(10-12-19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20).
What are the key properties of 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide?
4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-butan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 3195261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).