N-butyl-4-tert-butylpiperazine-1-carbothioamide

C13H27N3S — CID 115588028

IUPACN-butyl-4-tert-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N3S/c1-5-6-7-14-12(17)15-8-10-16(11-9-15)13(2,3)4/h5-11H2,1-4H3,(H,14,17)
InChIKeyANNWZZSRMKLRHW-UHFFFAOYSA-N
MW257.45 g/mol
LogP2.08
Rot. Bonds3

About N-butyl-4-tert-butylpiperazine-1-carbothioamide

N-butyl-4-tert-butylpiperazine-1-carbothioamide (PubChem CID 115588028) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is N-butyl-4-tert-butylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-tert-butylpiperazine-1-carbothioamide
PubChem CID115588028
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC NameN-butyl-4-tert-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N3S/c1-5-6-7-14-12(17)15-8-10-16(11-9-15)13(2,3)4/h5-11H2,1-4H3,(H,14,17)
InChIKeyANNWZZSRMKLRHW-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butylazetidine-1-carbothioamide
CID 115576699
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
N-propylazepane-1-carbothioamide
CID 19654131
4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide
CID 60675352
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
CID 115662362
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-tert-butylpiperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-tert-butylpiperazine-1-carbothioamide (CID 115588028) is N-butyl-4-tert-butylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-tert-butylpiperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-tert-butylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of N-butyl-4-tert-butylpiperazine-1-carbothioamide?
The InChIKey is ANNWZZSRMKLRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-5-6-7-14-12(17)15-8-10-16(11-9-15)13(2,3)4/h5-11H2,1-4H3,(H,14,17).
What are the key properties of N-butyl-4-tert-butylpiperazine-1-carbothioamide?
N-butyl-4-tert-butylpiperazine-1-carbothioamide has a molecular weight of 257.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-tert-butylpiperazine-1-carbothioamide is sourced from PubChem (CID 115588028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).