N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid

C13H25N3O4S — CID 171700101

IUPACN-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid
SMILESCCC(C)NC(=S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C11H23N3S.C2H2O4/c1-4-10(3)12-11(15)14-8-6-13(5-2)7-9-14;3-1(4)2(5)6/h10H,4-9H2,1-3H3,(H,12,15);(H,3,4)(H,5,6)
InChIKeyBAULUKSJWDBTMO-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.45
Rot. Bonds3

About N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid

N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid (PubChem CID 171700101) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid.

Molecular Properties

Compound NameN-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid
PubChem CID171700101
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC NameN-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid
SMILESCCC(C)NC(=S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C11H23N3S.C2H2O4/c1-4-10(3)12-11(15)14-8-6-13(5-2)7-9-14;3-1(4)2(5)6/h10H,4-9H2,1-3H3,(H,12,15);(H,3,4)(H,5,6)
InChIKeyBAULUKSJWDBTMO-UHFFFAOYSA-N
XLogP0.45
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide
CID 7130336
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61188640
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291721
4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
CID 116508341
(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7986281
1-(4-ethylpiperazin-1-yl)-2-(methylamino)ethanone
CID 24706244

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid?
The IUPAC name of N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid (CID 171700101) is N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid.
What is the SMILES notation for N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid?
The canonical SMILES for N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid is CCC(C)NC(=S)N1CCN(CC)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid?
The InChIKey is BAULUKSJWDBTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S.C2H2O4/c1-4-10(3)12-11(15)14-8-6-13(5-2)7-9-14;3-1(4)2(5)6/h10H,4-9H2,1-3H3,(H,12,15);(H,3,4)(H,5,6).
What are the key properties of N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid?
N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid has a molecular weight of 319.43 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid is sourced from PubChem (CID 171700101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).