3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide

C14H16N4S — CID 63010771

IUPAC3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide
SMILESCC(Cc1ccccc1)Nc1nccnc1C(N)=S
InChIInChI=1S/C14H16N4S/c1-10(9-11-5-3-2-4-6-11)18-14-12(13(15)19)16-7-8-17-14/h2-8,10H,9H2,1H3,(H2,15,19)(H,17,18)
InChIKeyYSZAEHWPCWOYGM-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.15
Rot. Bonds5

About 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide

3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide (PubChem CID 63010771) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide
PubChem CID63010771
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide
SMILESCC(Cc1ccccc1)Nc1nccnc1C(N)=S
InChIInChI=1S/C14H16N4S/c1-10(9-11-5-3-2-4-6-11)18-14-12(13(15)19)16-7-8-17-14/h2-8,10H,9H2,1H3,(H2,15,19)(H,17,18)
InChIKeyYSZAEHWPCWOYGM-UHFFFAOYSA-N
XLogP2.15
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide?
The IUPAC name of 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide (CID 63010771) is 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide is CC(Cc1ccccc1)Nc1nccnc1C(N)=S.
What is the InChIKey of 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide?
The InChIKey is YSZAEHWPCWOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-10(9-11-5-3-2-4-6-11)18-14-12(13(15)19)16-7-8-17-14/h2-8,10H,9H2,1H3,(H2,15,19)(H,17,18).
What are the key properties of 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide?
3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide has a molecular weight of 272.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide is sourced from PubChem (CID 63010771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).