1-tert-butyl-1-methylthiourea

C6H14N2S — CID 45088091

IUPAC1-tert-butyl-1-methylthiourea
SMILESCN(C(N)=S)C(C)(C)C
InChIInChI=1S/C6H14N2S/c1-6(2,3)8(4)5(7)9/h1-4H3,(H2,7,9)
InChIKeyQZVRRTKNBOTKIY-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.96
Rot. Bonds

About 1-tert-butyl-1-methylthiourea

1-tert-butyl-1-methylthiourea (PubChem CID 45088091) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is 1-tert-butyl-1-methylthiourea.

Molecular Properties

Compound Name1-tert-butyl-1-methylthiourea
PubChem CID45088091
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name1-tert-butyl-1-methylthiourea
SMILESCN(C(N)=S)C(C)(C)C
InChIInChI=1S/C6H14N2S/c1-6(2,3)8(4)5(7)9/h1-4H3,(H2,7,9)
InChIKeyQZVRRTKNBOTKIY-UHFFFAOYSA-N
XLogP0.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-methylthiourea?
The IUPAC name of 1-tert-butyl-1-methylthiourea (CID 45088091) is 1-tert-butyl-1-methylthiourea.
What is the SMILES notation for 1-tert-butyl-1-methylthiourea?
The canonical SMILES for 1-tert-butyl-1-methylthiourea is CN(C(N)=S)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-methylthiourea?
The InChIKey is QZVRRTKNBOTKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-6(2,3)8(4)5(7)9/h1-4H3,(H2,7,9).
What are the key properties of 1-tert-butyl-1-methylthiourea?
1-tert-butyl-1-methylthiourea has a molecular weight of 146.26 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-methylthiourea is sourced from PubChem (CID 45088091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).