1-tert-butyl-3-cyclobutylthiourea

C9H18N2S — CID 59104329

IUPAC1-tert-butyl-3-cyclobutylthiourea
SMILESCC(C)(C)NC(=S)NC1CCC1
InChIInChI=1S/C9H18N2S/c1-9(2,3)11-8(12)10-7-5-4-6-7/h7H,4-6H2,1-3H3,(H2,10,11,12)
InChIKeyFHNBBUXBSHAVSI-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.80
Rot. Bonds1

About 1-tert-butyl-3-cyclobutylthiourea

1-tert-butyl-3-cyclobutylthiourea (PubChem CID 59104329) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclobutylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-cyclobutylthiourea
PubChem CID59104329
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-tert-butyl-3-cyclobutylthiourea
SMILESCC(C)(C)NC(=S)NC1CCC1
InChIInChI=1S/C9H18N2S/c1-9(2,3)11-8(12)10-7-5-4-6-7/h7H,4-6H2,1-3H3,(H2,10,11,12)
InChIKeyFHNBBUXBSHAVSI-UHFFFAOYSA-N
XLogP1.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.80
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-cyclobutylthiourea?
The IUPAC name of 1-tert-butyl-3-cyclobutylthiourea (CID 59104329) is 1-tert-butyl-3-cyclobutylthiourea.
What is the SMILES notation for 1-tert-butyl-3-cyclobutylthiourea?
The canonical SMILES for 1-tert-butyl-3-cyclobutylthiourea is CC(C)(C)NC(=S)NC1CCC1.
What is the InChIKey of 1-tert-butyl-3-cyclobutylthiourea?
The InChIKey is FHNBBUXBSHAVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(2,3)11-8(12)10-7-5-4-6-7/h7H,4-6H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-cyclobutylthiourea?
1-tert-butyl-3-cyclobutylthiourea has a molecular weight of 186.32 g/mol, XLogP of 1.80, 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-cyclobutylthiourea is sourced from PubChem (CID 59104329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).