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

C14H22N4S — CID 126757397

IUPAC(8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
SMILESC=C[C@@H]1N=C(C)N2CCN(C(=S)NCC)CC2=C1C
InChIInChI=1S/C14H22N4S/c1-5-12-10(3)13-9-17(14(19)15-6-2)7-8-18(13)11(4)16-12/h5,12H,1,6-9H2,2-4H3,(H,15,19)/t12-/m0/s1
InChIKeyDXOLKYAXSXHJFP-LBPRGKRZSA-N
MW278.43 g/mol
LogP1.76
Rot. Bonds2

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

(8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide (PubChem CID 126757397) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide.

Molecular Properties

Compound Name(8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
PubChem CID126757397
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name(8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide
SMILESC=C[C@@H]1N=C(C)N2CCN(C(=S)NCC)CC2=C1C
InChIInChI=1S/C14H22N4S/c1-5-12-10(3)13-9-17(14(19)15-6-2)7-8-18(13)11(4)16-12/h5,12H,1,6-9H2,2-4H3,(H,15,19)/t12-/m0/s1
InChIKeyDXOLKYAXSXHJFP-LBPRGKRZSA-N
XLogP1.76
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
The IUPAC name of (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide (CID 126757397) is (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide.
What is the SMILES notation for (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
The canonical SMILES for (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide is C=C[C@@H]1N=C(C)N2CCN(C(=S)NCC)CC2=C1C.
What is the InChIKey of (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
The InChIKey is DXOLKYAXSXHJFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4S/c1-5-12-10(3)13-9-17(14(19)15-6-2)7-8-18(13)11(4)16-12/h5,12H,1,6-9H2,2-4H3,(H,15,19)/t12-/m0/s1.
What are the key properties of (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide?
(8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide has a molecular weight of 278.43 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-ethenyl-N-ethyl-6,9-dimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-carbothioamide is sourced from PubChem (CID 126757397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).