1-tert-butyl-3-ethylthiourea

C7H16N2S — CID 4611181

IUPAC1-tert-butyl-3-ethylthiourea
SMILESCCNC(=S)NC(C)(C)C
InChIInChI=1S/C7H16N2S/c1-5-8-6(10)9-7(2,3)4/h5H2,1-4H3,(H2,8,9,10)
InChIKeyPQNUKVMRFKBOJD-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.27
Rot. Bonds1

About 1-tert-butyl-3-ethylthiourea

1-tert-butyl-3-ethylthiourea (PubChem CID 4611181) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 1-tert-butyl-3-ethylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-ethylthiourea
PubChem CID4611181
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name1-tert-butyl-3-ethylthiourea
SMILESCCNC(=S)NC(C)(C)C
InChIInChI=1S/C7H16N2S/c1-5-8-6(10)9-7(2,3)4/h5H2,1-4H3,(H2,8,9,10)
InChIKeyPQNUKVMRFKBOJD-UHFFFAOYSA-N
XLogP1.27
TPSA24.06 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 ≤ 51.27
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-ethylthiourea?
The IUPAC name of 1-tert-butyl-3-ethylthiourea (CID 4611181) is 1-tert-butyl-3-ethylthiourea.
What is the SMILES notation for 1-tert-butyl-3-ethylthiourea?
The canonical SMILES for 1-tert-butyl-3-ethylthiourea is CCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethylthiourea?
The InChIKey is PQNUKVMRFKBOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-5-8-6(10)9-7(2,3)4/h5H2,1-4H3,(H2,8,9,10).
What are the key properties of 1-tert-butyl-3-ethylthiourea?
1-tert-butyl-3-ethylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.27, 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-ethylthiourea is sourced from PubChem (CID 4611181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).