tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate

C22H48N8O4S — CID 158801631

IUPACtert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.[H]/N=C(/N)SC.[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N4O2.C9H18N2O2.C2H6N2S.CH4/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2(3)4;/h4-7H2,1-3H3,(H3,11,12);10H,4-7H2,1-3H3;1H3,(H3,3,4);1H4
InChIKeyITOGHLUHQIGRCD-UHFFFAOYSA-N
MW520.75 g/mol
LogP2.14
Rot. Bonds

About tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate

tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate (PubChem CID 158801631) has the molecular formula C22H48N8O4S and a molecular weight of 520.75 g/mol. Its IUPAC name is tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate.

Molecular Properties

Compound Nametert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate
PubChem CID158801631
Molecular FormulaC22H48N8O4S
Molecular Weight520.75 g/mol
Exact Mass520.35
IUPAC Nametert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.[H]/N=C(/N)SC.[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N4O2.C9H18N2O2.C2H6N2S.CH4/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2(3)4;/h4-7H2,1-3H3,(H3,11,12);10H,4-7H2,1-3H3;1H3,(H3,3,4);1H4
InChIKeyITOGHLUHQIGRCD-UHFFFAOYSA-N
XLogP2.14
TPSA174.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.75
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
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CID 57428961
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl formate;piperazine-1-carboximidamide;hydrochloride
CID 174785913
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate
CID 118887382
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl 4-propanimidoylpiperazine-1-carboxylate
CID 139528036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate?
The IUPAC name of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate (CID 158801631) is tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate.
What is the SMILES notation for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate?
The canonical SMILES for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate is C.CC(C)(C)OC(=O)N1CCNCC1.[H]/N=C(/N)SC.[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate?
The InChIKey is ITOGHLUHQIGRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2.C9H18N2O2.C2H6N2S.CH4/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2(3)4;/h4-7H2,1-3H3,(H3,11,12);10H,4-7H2,1-3H3;1H3,(H3,3,4);1H4.
What are the key properties of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate?
tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate has a molecular weight of 520.75 g/mol, XLogP of 2.14, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl carbamimidothioate is sourced from PubChem (CID 158801631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).