[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea

C13H12F3N5S — CID 91927366

IUPAC[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)cc1
InChIInChI=1S/C13H12F3N5S/c1-7-2-4-8(5-3-7)9-6-10(13(14,15)16)19-12(18-9)21-20-11(17)22/h2-6H,1H3,(H3,17,20,22)(H,18,19,21)
InChIKeyTUOHYDYTKBEEDB-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.63
Rot. Bonds3

About [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea

[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea (PubChem CID 91927366) has the molecular formula C13H12F3N5S and a molecular weight of 327.34 g/mol. Its IUPAC name is [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea.

Molecular Properties

Compound Name[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea
PubChem CID91927366
Molecular FormulaC13H12F3N5S
Molecular Weight327.34 g/mol
Exact Mass327.08
IUPAC Name[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)cc1
InChIInChI=1S/C13H12F3N5S/c1-7-2-4-8(5-3-7)9-6-10(13(14,15)16)19-12(18-9)21-20-11(17)22/h2-6H,1H3,(H3,17,20,22)(H,18,19,21)
InChIKeyTUOHYDYTKBEEDB-UHFFFAOYSA-N
XLogP2.63
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea?
The IUPAC name of [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea (CID 91927366) is [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea.
What is the SMILES notation for [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea?
The canonical SMILES for [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea is Cc1ccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)cc1.
What is the InChIKey of [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea?
The InChIKey is TUOHYDYTKBEEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5S/c1-7-2-4-8(5-3-7)9-6-10(13(14,15)16)19-12(18-9)21-20-11(17)22/h2-6H,1H3,(H3,17,20,22)(H,18,19,21).
What are the key properties of [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea?
[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea has a molecular weight of 327.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]thiourea is sourced from PubChem (CID 91927366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).