1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea

C15H19N5S — CID 852687

IUPAC1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN(C)c2cc(C)nc(C)n2)cc1
InChIInChI=1S/C15H19N5S/c1-10-5-7-13(8-6-10)18-15(21)19-20(4)14-9-11(2)16-12(3)17-14/h5-9H,1-4H3,(H2,18,19,21)
InChIKeyPQFGGEHQHNZZBH-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea

1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea (PubChem CID 852687) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea
PubChem CID852687
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN(C)c2cc(C)nc(C)n2)cc1
InChIInChI=1S/C15H19N5S/c1-10-5-7-13(8-6-10)18-15(21)19-20(4)14-9-11(2)16-12(3)17-14/h5-9H,1-4H3,(H2,18,19,21)
InChIKeyPQFGGEHQHNZZBH-UHFFFAOYSA-N
XLogP2.74
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
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 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea (CID 852687) is 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NN(C)c2cc(C)nc(C)n2)cc1.
What is the InChIKey of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea?
The InChIKey is PQFGGEHQHNZZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-10-5-7-13(8-6-10)18-15(21)19-20(4)14-9-11(2)16-12(3)17-14/h5-9H,1-4H3,(H2,18,19,21).
What are the key properties of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea?
1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea has a molecular weight of 301.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 852687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).