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

C11H9F3N6S2 — CID 100773724

IUPAC1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCNC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N6S2/c1-15-9(21)20-8-18-6(11(12,13)14)5-7(19-8)22-10-16-3-2-4-17-10/h2-5H,1H3,(H2,15,18,19,20,21)
InChIKeyDBQMGIHXAWCUAU-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.35
Rot. Bonds3

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

1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100773724) has the molecular formula C11H9F3N6S2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100773724
Molecular FormulaC11H9F3N6S2
Molecular Weight346.36 g/mol
Exact Mass346.03
IUPAC Name1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCNC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N6S2/c1-15-9(21)20-8-18-6(11(12,13)14)5-7(19-8)22-10-16-3-2-4-17-10/h2-5H,1H3,(H2,15,18,19,20,21)
InChIKeyDBQMGIHXAWCUAU-UHFFFAOYSA-N
XLogP2.35
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminoethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 49795542
2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 159493555
4-propan-2-yl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 168250983
4-Methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3-thiazole
CID 31981666
2-N,2-N-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 33756765
N-[3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]pyrimidin-2-amine
CID 53609506
2-N,2-N-dimethyl-6-[1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1,3,5-triazine-2,4-diamine
CID 60416618
4-(trifluoromethyl)-2-[(E)-4-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbut-2-enyl]sulfanylpyrimidine
CID 60458862
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 60733824
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 60966104
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 61397759
N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 62197294

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100773724) is 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is CNC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is DBQMGIHXAWCUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6S2/c1-15-9(21)20-8-18-6(11(12,13)14)5-7(19-8)22-10-16-3-2-4-17-10/h2-5H,1H3,(H2,15,18,19,20,21).
What are the key properties of 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 346.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100773724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).