1-tert-butyl-3-phenylthiourea

C11H16N2S — CID 698362

IUPAC1-tert-butyl-3-phenylthiourea
SMILESCC(C)(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,12,13,14)
InChIKeyJHMCTNQTJNGVRX-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.77
Rot. Bonds1

About 1-tert-butyl-3-phenylthiourea

1-tert-butyl-3-phenylthiourea (PubChem CID 698362) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-tert-butyl-3-phenylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-phenylthiourea
PubChem CID698362
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1-tert-butyl-3-phenylthiourea
SMILESCC(C)(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,12,13,14)
InChIKeyJHMCTNQTJNGVRX-UHFFFAOYSA-N
XLogP2.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.77
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 1-tert-butyl-3-phenylthiourea?
The IUPAC name of 1-tert-butyl-3-phenylthiourea (CID 698362) is 1-tert-butyl-3-phenylthiourea.
What is the SMILES notation for 1-tert-butyl-3-phenylthiourea?
The canonical SMILES for 1-tert-butyl-3-phenylthiourea is CC(C)(C)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-tert-butyl-3-phenylthiourea?
The InChIKey is JHMCTNQTJNGVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,12,13,14).
What are the key properties of 1-tert-butyl-3-phenylthiourea?
1-tert-butyl-3-phenylthiourea has a molecular weight of 208.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenylthiourea is sourced from PubChem (CID 698362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).