1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C12H11F3N6S2 — CID 100774397

IUPAC1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCCNC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N6S2/c1-2-16-10(22)21-9-19-7(12(13,14)15)6-8(20-9)23-11-17-4-3-5-18-11/h3-6H,2H2,1H3,(H2,16,19,20,21,22)
InChIKeyNAHIZVILUIZWIY-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.74
Rot. Bonds4

About 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100774397) has the molecular formula C12H11F3N6S2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100774397
Molecular FormulaC12H11F3N6S2
Molecular Weight360.39 g/mol
Exact Mass360.04
IUPAC Name1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCCNC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N6S2/c1-2-16-10(22)21-9-19-7(12(13,14)15)6-8(20-9)23-11-17-4-3-5-18-11/h3-6H,2H2,1H3,(H2,16,19,20,21,22)
InChIKeyNAHIZVILUIZWIY-UHFFFAOYSA-N
XLogP2.74
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
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 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100774397) is 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is CCNC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is NAHIZVILUIZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6S2/c1-2-16-10(22)21-9-19-7(12(13,14)15)6-8(20-9)23-11-17-4-3-5-18-11/h3-6H,2H2,1H3,(H2,16,19,20,21,22).
What are the key properties of 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 360.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100774397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).