1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea

C11H16F3N7S2 — CID 21298812

IUPAC1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea
SMILESCNC(=S)NCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N7S2/c1-16-10(22)18-2-3-23-8-5-17-4-7(20-8)21-9(15)19-6-11(12,13)14/h4-5H,2-3,6H2,1H3,(H2,16,18,22)(H3,15,19,20,21)
InChIKeyXXQGGEAZZRHLEE-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.95
Rot. Bonds6

About 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea

1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea (PubChem CID 21298812) has the molecular formula C11H16F3N7S2 and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea
PubChem CID21298812
Molecular FormulaC11H16F3N7S2
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea
SMILESCNC(=S)NCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N7S2/c1-16-10(22)18-2-3-23-8-5-17-4-7(20-8)21-9(15)19-6-11(12,13)14/h4-5H,2-3,6H2,1H3,(H2,16,18,22)(H3,15,19,20,21)
InChIKeyXXQGGEAZZRHLEE-UHFFFAOYSA-N
XLogP0.95
TPSA100.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea (CID 21298812) is 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea is CNC(=S)NCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea?
The InChIKey is XXQGGEAZZRHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N7S2/c1-16-10(22)18-2-3-23-8-5-17-4-7(20-8)21-9(15)19-6-11(12,13)14/h4-5H,2-3,6H2,1H3,(H2,16,18,22)(H3,15,19,20,21).
What are the key properties of 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea?
1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea has a molecular weight of 367.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea is sourced from PubChem (CID 21298812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).