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

C9H15N5S — CID 852683

IUPAC1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea
SMILESCNC(=S)NN(C)c1nc(C)cc(C)n1
InChIInChI=1S/C9H15N5S/c1-6-5-7(2)12-8(11-6)14(4)13-9(15)10-3/h5H,1-4H3,(H2,10,13,15)
InChIKeyCXFZLWNEFNUWHA-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.54
Rot. Bonds2

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

1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea (PubChem CID 852683) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea
PubChem CID852683
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea
SMILESCNC(=S)NN(C)c1nc(C)cc(C)n1
InChIInChI=1S/C9H15N5S/c1-6-5-7(2)12-8(11-6)14(4)13-9(15)10-3/h5H,1-4H3,(H2,10,13,15)
InChIKeyCXFZLWNEFNUWHA-UHFFFAOYSA-N
XLogP0.54
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.54
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-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea?
The IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea (CID 852683) is 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea.
What is the SMILES notation for 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea?
The canonical SMILES for 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea is CNC(=S)NN(C)c1nc(C)cc(C)n1.
What is the InChIKey of 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea?
The InChIKey is CXFZLWNEFNUWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c1-6-5-7(2)12-8(11-6)14(4)13-9(15)10-3/h5H,1-4H3,(H2,10,13,15).
What are the key properties of 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea?
1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea has a molecular weight of 225.32 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-methylthiourea is sourced from PubChem (CID 852683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).