1-tert-butyl-3-hexylthiourea

C11H24N2S — CID 43384730

IUPAC1-tert-butyl-3-hexylthiourea
SMILESCCCCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C11H24N2S/c1-5-6-7-8-9-12-10(14)13-11(2,3)4/h5-9H2,1-4H3,(H2,12,13,14)
InChIKeyULNILTMUJRGLQV-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.83
Rot. Bonds5

About 1-tert-butyl-3-hexylthiourea

1-tert-butyl-3-hexylthiourea (PubChem CID 43384730) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-tert-butyl-3-hexylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-hexylthiourea
PubChem CID43384730
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1-tert-butyl-3-hexylthiourea
SMILESCCCCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C11H24N2S/c1-5-6-7-8-9-12-10(14)13-11(2,3)4/h5-9H2,1-4H3,(H2,12,13,14)
InChIKeyULNILTMUJRGLQV-UHFFFAOYSA-N
XLogP2.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-hexylthiourea?
The IUPAC name of 1-tert-butyl-3-hexylthiourea (CID 43384730) is 1-tert-butyl-3-hexylthiourea.
What is the SMILES notation for 1-tert-butyl-3-hexylthiourea?
The canonical SMILES for 1-tert-butyl-3-hexylthiourea is CCCCCCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-hexylthiourea?
The InChIKey is ULNILTMUJRGLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-5-6-7-8-9-12-10(14)13-11(2,3)4/h5-9H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-tert-butyl-3-hexylthiourea?
1-tert-butyl-3-hexylthiourea has a molecular weight of 216.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-hexylthiourea is sourced from PubChem (CID 43384730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).