2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide

C15H29N3OS — CID 62775517

IUPAC2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide
SMILESCCC(CC)(C(=O)N1CCN(CC(C)C)CC1)C(N)=S
InChIInChI=1S/C15H29N3OS/c1-5-15(6-2,13(16)20)14(19)18-9-7-17(8-10-18)11-12(3)4/h12H,5-11H2,1-4H3,(H2,16,20)
InChIKeyFLPKSEXJYGDBKU-UHFFFAOYSA-N
MW299.48 g/mol
LogP1.88
Rot. Bonds6

About 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide

2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide (PubChem CID 62775517) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide
PubChem CID62775517
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC Name2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide
SMILESCCC(CC)(C(=O)N1CCN(CC(C)C)CC1)C(N)=S
InChIInChI=1S/C15H29N3OS/c1-5-15(6-2,13(16)20)14(19)18-9-7-17(8-10-18)11-12(3)4/h12H,5-11H2,1-4H3,(H2,16,20)
InChIKeyFLPKSEXJYGDBKU-UHFFFAOYSA-N
XLogP1.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 51.88
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

2-(aminomethyl)-2-ethyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 55116741
3-amino-2,2-dimethyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55116740
3-amino-2,2,3-trimethyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 65270005
1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589264
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256
2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide
CID 62777249
2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119831591
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 62488068
N-ethyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 115569927
2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 60962672

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide?
The IUPAC name of 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide (CID 62775517) is 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide.
What is the SMILES notation for 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide?
The canonical SMILES for 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide is CCC(CC)(C(=O)N1CCN(CC(C)C)CC1)C(N)=S.
What is the InChIKey of 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide?
The InChIKey is FLPKSEXJYGDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-5-15(6-2,13(16)20)14(19)18-9-7-17(8-10-18)11-12(3)4/h12H,5-11H2,1-4H3,(H2,16,20).
What are the key properties of 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide?
2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide has a molecular weight of 299.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide is sourced from PubChem (CID 62775517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).