tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate

C20H26N6O2S — CID 54582445

IUPACtert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1
InChIInChI=1S/C20H26N6O2S/c1-20(2,3)28-19(27)25-14-8-6-13(7-9-14)24-18(29)23-11-16-17(21)22-10-15(26-16)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H2,21,22)(H,25,27)(H2,23,24,29)
InChIKeyCQAABJLCNKXESD-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate

tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54582445) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54582445
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Nametert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1
InChIInChI=1S/C20H26N6O2S/c1-20(2,3)28-19(27)25-14-8-6-13(7-9-14)24-18(29)23-11-16-17(21)22-10-15(26-16)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H2,21,22)(H,25,27)(H2,23,24,29)
InChIKeyCQAABJLCNKXESD-UHFFFAOYSA-N
XLogP3.77
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54582445) is tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1.
What is the InChIKey of tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is CQAABJLCNKXESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-20(2,3)28-19(27)25-14-8-6-13(7-9-14)24-18(29)23-11-16-17(21)22-10-15(26-16)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H2,21,22)(H,25,27)(H2,23,24,29).
What are the key properties of tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 414.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54582445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).