4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide

C13H27N3OS — CID 116508341

IUPAC4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
SMILESCCC(C)N1CCN(C(=S)NC(C)COC)CC1
InChIInChI=1S/C13H27N3OS/c1-5-12(3)15-6-8-16(9-7-15)13(18)14-11(2)10-17-4/h11-12H,5-10H2,1-4H3,(H,14,18)
InChIKeyQMHNWZXLQBLZIB-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.31
Rot. Bonds5

About 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide

4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide (PubChem CID 116508341) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
PubChem CID116508341
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
SMILESCCC(C)N1CCN(C(=S)NC(C)COC)CC1
InChIInChI=1S/C13H27N3OS/c1-5-12(3)15-6-8-16(9-7-15)13(18)14-11(2)10-17-4/h11-12H,5-10H2,1-4H3,(H,14,18)
InChIKeyQMHNWZXLQBLZIB-UHFFFAOYSA-N
XLogP1.31
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.31
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

N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 115570223
3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide
CID 113254039
N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
CID 115598191
N-(1-methoxypropan-2-yl)-4-methyl-3-oxopiperazine-1-carbothioamide
CID 115643150
3-ethyl-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 115580652
3-ethoxy-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 113227054
3-methoxy-N-(1-methoxypropan-2-yl)-3-methylpiperidine-1-carbothioamide
CID 107391609
N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
CID 113230370
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
1-butan-2-yl-4-(2-methoxyethyl)piperazine
CID 147045580
N-butan-2-yl-2-[4-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 134045413

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide?
The IUPAC name of 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide (CID 116508341) is 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide is CCC(C)N1CCN(C(=S)NC(C)COC)CC1.
What is the InChIKey of 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide?
The InChIKey is QMHNWZXLQBLZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-5-12(3)15-6-8-16(9-7-15)13(18)14-11(2)10-17-4/h11-12H,5-10H2,1-4H3,(H,14,18).
What are the key properties of 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide?
4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide has a molecular weight of 273.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 116508341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).