3,3-dimethylbutan-2-ylthiourea

C7H16N2S — CID 19844465

IUPAC3,3-dimethylbutan-2-ylthiourea
SMILESCC(NC(N)=S)C(C)(C)C
InChIInChI=1S/C7H16N2S/c1-5(7(2,3)4)9-6(8)10/h5H,1-4H3,(H3,8,9,10)
InChIKeyZYGVZNIJABPMQM-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.25
Rot. Bonds1

About 3,3-dimethylbutan-2-ylthiourea

3,3-dimethylbutan-2-ylthiourea (PubChem CID 19844465) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-ylthiourea.

Molecular Properties

Compound Name3,3-dimethylbutan-2-ylthiourea
PubChem CID19844465
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name3,3-dimethylbutan-2-ylthiourea
SMILESCC(NC(N)=S)C(C)(C)C
InChIInChI=1S/C7H16N2S/c1-5(7(2,3)4)9-6(8)10/h5H,1-4H3,(H3,8,9,10)
InChIKeyZYGVZNIJABPMQM-UHFFFAOYSA-N
XLogP1.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
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 3,3-dimethylbutan-2-ylthiourea?
The IUPAC name of 3,3-dimethylbutan-2-ylthiourea (CID 19844465) is 3,3-dimethylbutan-2-ylthiourea.
What is the SMILES notation for 3,3-dimethylbutan-2-ylthiourea?
The canonical SMILES for 3,3-dimethylbutan-2-ylthiourea is CC(NC(N)=S)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-ylthiourea?
The InChIKey is ZYGVZNIJABPMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-5(7(2,3)4)9-6(8)10/h5H,1-4H3,(H3,8,9,10).
What are the key properties of 3,3-dimethylbutan-2-ylthiourea?
3,3-dimethylbutan-2-ylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-ylthiourea is sourced from PubChem (CID 19844465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).