1,1,3-tributylthiourea

C13H28N2S — CID 3032425

IUPAC1,1,3-tributylthiourea
SMILESCCCCNC(=S)N(CCCC)CCCC
InChIInChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16)
InChIKeyUDYXMTORTDACTG-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.56
Rot. Bonds9

About 1,1,3-tributylthiourea

1,1,3-tributylthiourea (PubChem CID 3032425) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 1,1,3-tributylthiourea.

Molecular Properties

Compound Name1,1,3-tributylthiourea
PubChem CID3032425
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name1,1,3-tributylthiourea
SMILESCCCCNC(=S)N(CCCC)CCCC
InChIInChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16)
InChIKeyUDYXMTORTDACTG-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
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 1,1,3-tributylthiourea?
The IUPAC name of 1,1,3-tributylthiourea (CID 3032425) is 1,1,3-tributylthiourea.
What is the SMILES notation for 1,1,3-tributylthiourea?
The canonical SMILES for 1,1,3-tributylthiourea is CCCCNC(=S)N(CCCC)CCCC.
What is the InChIKey of 1,1,3-tributylthiourea?
The InChIKey is UDYXMTORTDACTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16).
What are the key properties of 1,1,3-tributylthiourea?
1,1,3-tributylthiourea has a molecular weight of 244.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tributylthiourea is sourced from PubChem (CID 3032425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).