tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate

C18H28N6O2S — CID 155562313

IUPACtert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=S)N/N=C/c2ccccn2)CC1
InChIInChI=1S/C18H28N6O2S/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)9-8-20-16(27)22-21-14-15-6-4-5-7-19-15/h4-7,14H,8-13H2,1-3H3,(H2,20,22,27)/b21-14+
InChIKeySJYUIKVZGVOBAO-KGENOOAVSA-N
MW392.53 g/mol
LogP1.43
Rot. Bonds5

About tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate (PubChem CID 155562313) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate
PubChem CID155562313
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC Nametert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=S)N/N=C/c2ccccn2)CC1
InChIInChI=1S/C18H28N6O2S/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)9-8-20-16(27)22-21-14-15-6-4-5-7-19-15/h4-7,14H,8-13H2,1-3H3,(H2,20,22,27)/b21-14+
InChIKeySJYUIKVZGVOBAO-KGENOOAVSA-N
XLogP1.43
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate (CID 155562313) is tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=S)N/N=C/c2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is SJYUIKVZGVOBAO-KGENOOAVSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)9-8-20-16(27)22-21-14-15-6-4-5-7-19-15/h4-7,14H,8-13H2,1-3H3,(H2,20,22,27)/b21-14+.
What are the key properties of tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 392.53 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 155562313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).