butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate

C12H21N3O2S — CID 167083680

IUPACbutan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate
SMILESC=CNC(=S)N1CCN(C(=O)OC(C)CC)CC1
InChIInChI=1S/C12H21N3O2S/c1-4-10(3)17-12(16)15-8-6-14(7-9-15)11(18)13-5-2/h5,10H,2,4,6-9H2,1,3H3,(H,13,18)
InChIKeyBCIGBWUPDPIWQG-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.56
Rot. Bonds3

About butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate

butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate (PubChem CID 167083680) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate
PubChem CID167083680
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namebutan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate
SMILESC=CNC(=S)N1CCN(C(=O)OC(C)CC)CC1
InChIInChI=1S/C12H21N3O2S/c1-4-10(3)17-12(16)15-8-6-14(7-9-15)11(18)13-5-2/h5,10H,2,4,6-9H2,1,3H3,(H,13,18)
InChIKeyBCIGBWUPDPIWQG-UHFFFAOYSA-N
XLogP1.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.56
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

butan-2-yl 4-methylpiperidine-1-carboxylate
CID 58345850
N-ethenylpyrrolidine-1-carbothioamide
CID 143146556
butan-2-yl 3-hydroxyazetidine-1-carboxylate
CID 133080854
butan-2-yl 3-oxoazetidine-1-carboxylate
CID 172738538
butan-2-yl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 150128918
CID 172734708
CID 172734708
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
1-(methylamino)propan-2-yl morpholine-4-carboxylate
CID 79338020
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231
1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride
CID 86696298
2-O-butan-2-yl 1-O-ethenyl oxalate
CID 152731747
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate?
The IUPAC name of butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate (CID 167083680) is butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate.
What is the SMILES notation for butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate?
The canonical SMILES for butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate is C=CNC(=S)N1CCN(C(=O)OC(C)CC)CC1.
What is the InChIKey of butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate?
The InChIKey is BCIGBWUPDPIWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-10(3)17-12(16)15-8-6-14(7-9-15)11(18)13-5-2/h5,10H,2,4,6-9H2,1,3H3,(H,13,18).
What are the key properties of butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate?
butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate has a molecular weight of 271.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-(ethenylcarbamothioyl)piperazine-1-carboxylate is sourced from PubChem (CID 167083680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).