3-tert-butyl-1,1-dimethylthiourea

C7H16N2S — CID 2731372

IUPAC3-tert-butyl-1,1-dimethylthiourea
SMILESCN(C)C(=S)NC(C)(C)C
InChIInChI=1S/C7H16N2S/c1-7(2,3)8-6(10)9(4)5/h1-5H3,(H,8,10)
InChIKeyODYTXLWRDPMBKR-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.22
Rot. Bonds

About 3-tert-butyl-1,1-dimethylthiourea

3-tert-butyl-1,1-dimethylthiourea (PubChem CID 2731372) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 3-tert-butyl-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-tert-butyl-1,1-dimethylthiourea
PubChem CID2731372
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name3-tert-butyl-1,1-dimethylthiourea
SMILESCN(C)C(=S)NC(C)(C)C
InChIInChI=1S/C7H16N2S/c1-7(2,3)8-6(10)9(4)5/h1-5H3,(H,8,10)
InChIKeyODYTXLWRDPMBKR-UHFFFAOYSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,1-dimethylthiourea?
The IUPAC name of 3-tert-butyl-1,1-dimethylthiourea (CID 2731372) is 3-tert-butyl-1,1-dimethylthiourea.
What is the SMILES notation for 3-tert-butyl-1,1-dimethylthiourea?
The canonical SMILES for 3-tert-butyl-1,1-dimethylthiourea is CN(C)C(=S)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1,1-dimethylthiourea?
The InChIKey is ODYTXLWRDPMBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-7(2,3)8-6(10)9(4)5/h1-5H3,(H,8,10).
What are the key properties of 3-tert-butyl-1,1-dimethylthiourea?
3-tert-butyl-1,1-dimethylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-dimethylthiourea is sourced from PubChem (CID 2731372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).