1,3-dibutylthiourea

C9H20N2S — CID 2723622

IUPAC1,3-dibutylthiourea
SMILESCCCCNC(=S)NCCCC
InChIInChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
InChIKeyKFFQABQEJATQAT-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.05
Rot. Bonds6

About 1,3-dibutylthiourea

1,3-dibutylthiourea (PubChem CID 2723622) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1,3-dibutylthiourea.

Molecular Properties

Compound Name1,3-dibutylthiourea
PubChem CID2723622
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1,3-dibutylthiourea
SMILESCCCCNC(=S)NCCCC
InChIInChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
InChIKeyKFFQABQEJATQAT-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.05
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 1,3-dibutylthiourea?
The IUPAC name of 1,3-dibutylthiourea (CID 2723622) is 1,3-dibutylthiourea.
What is the SMILES notation for 1,3-dibutylthiourea?
The canonical SMILES for 1,3-dibutylthiourea is CCCCNC(=S)NCCCC.
What is the InChIKey of 1,3-dibutylthiourea?
The InChIKey is KFFQABQEJATQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12).
What are the key properties of 1,3-dibutylthiourea?
1,3-dibutylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylthiourea is sourced from PubChem (CID 2723622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).