tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate

C13H26N4O2S — CID 118887382

IUPACtert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N)SCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-13(2,3)19-12(18)17-8-6-16(7-9-17)5-4-10-20-11(14)15/h4-10H2,1-3H3,(H3,14,15)
InChIKeyGFLZBDWVOZJYAB-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.56
Rot. Bonds4

About tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate

tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate (PubChem CID 118887382) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate
PubChem CID118887382
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Nametert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N)SCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-13(2,3)19-12(18)17-8-6-16(7-9-17)5-4-10-20-11(14)15/h4-10H2,1-3H3,(H3,14,15)
InChIKeyGFLZBDWVOZJYAB-UHFFFAOYSA-N
XLogP1.56
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
4-pyrrolidin-1-ylbutyl carbamimidothioate
CID 24844039
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
CID 58575809
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate
CID 159873365
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate (CID 118887382) is tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate is [H]/N=C(\N)SCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate?
The InChIKey is GFLZBDWVOZJYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-13(2,3)19-12(18)17-8-6-16(7-9-17)5-4-10-20-11(14)15/h4-10H2,1-3H3,(H3,14,15).
What are the key properties of tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate is sourced from PubChem (CID 118887382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).