1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea

C10H13N5S — CID 847357

IUPAC1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea
SMILESCc1cc(C)nc(N(C#N)C(=S)N(C)C)n1
InChIInChI=1S/C10H13N5S/c1-7-5-8(2)13-9(12-7)15(6-11)10(16)14(3)4/h5H,1-4H3
InChIKeyYODZEACMIBRQDA-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.23
Rot. Bonds1

About 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea

1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea (PubChem CID 847357) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea.

Molecular Properties

Compound Name1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea
PubChem CID847357
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea
SMILESCc1cc(C)nc(N(C#N)C(=S)N(C)C)n1
InChIInChI=1S/C10H13N5S/c1-7-5-8(2)13-9(12-7)15(6-11)10(16)14(3)4/h5H,1-4H3
InChIKeyYODZEACMIBRQDA-UHFFFAOYSA-N
XLogP1.23
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea?
The IUPAC name of 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea (CID 847357) is 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea.
What is the SMILES notation for 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea?
The canonical SMILES for 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea is Cc1cc(C)nc(N(C#N)C(=S)N(C)C)n1.
What is the InChIKey of 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea?
The InChIKey is YODZEACMIBRQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S/c1-7-5-8(2)13-9(12-7)15(6-11)10(16)14(3)4/h5H,1-4H3.
What are the key properties of 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea?
1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea has a molecular weight of 235.32 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea is sourced from PubChem (CID 847357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).