(8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide

C13H22N4S — CID 126757010

IUPAC(8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
SMILESCCNC(=S)N1CCN2C(C)=N[C@@H](C)C(C)=C2C1
InChIInChI=1S/C13H22N4S/c1-5-14-13(18)16-6-7-17-11(4)15-10(3)9(2)12(17)8-16/h10H,5-8H2,1-4H3,(H,14,18)/t10-/m0/s1
InChIKeyVHEWEHDBLPRPKD-JTQLQIEISA-N
MW266.41 g/mol
LogP1.59
Rot. Bonds1

About (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide

(8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide (PubChem CID 126757010) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide.

Molecular Properties

Compound Name(8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
PubChem CID126757010
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name(8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
SMILESCCNC(=S)N1CCN2C(C)=N[C@@H](C)C(C)=C2C1
InChIInChI=1S/C13H22N4S/c1-5-14-13(18)16-6-7-17-11(4)15-10(3)9(2)12(17)8-16/h10H,5-8H2,1-4H3,(H,14,18)/t10-/m0/s1
InChIKeyVHEWEHDBLPRPKD-JTQLQIEISA-N
XLogP1.59
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
The IUPAC name of (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide (CID 126757010) is (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide.
What is the SMILES notation for (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
The canonical SMILES for (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide is CCNC(=S)N1CCN2C(C)=N[C@@H](C)C(C)=C2C1.
What is the InChIKey of (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
The InChIKey is VHEWEHDBLPRPKD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4S/c1-5-14-13(18)16-6-7-17-11(4)15-10(3)9(2)12(17)8-16/h10H,5-8H2,1-4H3,(H,14,18)/t10-/m0/s1.
What are the key properties of (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
(8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-ethyl-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide is sourced from PubChem (CID 126757010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).