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

C13H13F3N6S2 — CID 100775555

IUPAC1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC(C)NC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N6S2/c1-7(2)19-11(23)22-10-20-8(13(14,15)16)6-9(21-10)24-12-17-4-3-5-18-12/h3-7H,1-2H3,(H2,19,20,21,22,23)
InChIKeyCAPIOWDBXDGMDD-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.13
Rot. Bonds4

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

1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100775555) has the molecular formula C13H13F3N6S2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100775555
Molecular FormulaC13H13F3N6S2
Molecular Weight374.42 g/mol
Exact Mass374.06
IUPAC Name1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC(C)NC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N6S2/c1-7(2)19-11(23)22-10-20-8(13(14,15)16)6-9(21-10)24-12-17-4-3-5-18-12/h3-7H,1-2H3,(H2,19,20,21,22,23)
InChIKeyCAPIOWDBXDGMDD-UHFFFAOYSA-N
XLogP3.13
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.13
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-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100775555) is 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is CC(C)NC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is CAPIOWDBXDGMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6S2/c1-7(2)19-11(23)22-10-20-8(13(14,15)16)6-9(21-10)24-12-17-4-3-5-18-12/h3-7H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 374.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100775555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).