1,1-dihexylthiourea

C13H28N2S — CID 19875492

IUPAC1,1-dihexylthiourea
SMILESCCCCCCN(CCCCCC)C(N)=S
InChIInChI=1S/C13H28N2S/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,16)
InChIKeyJUHGAVAURDAEPH-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.69
Rot. Bonds10

About 1,1-dihexylthiourea

1,1-dihexylthiourea (PubChem CID 19875492) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 1,1-dihexylthiourea.

Molecular Properties

Compound Name1,1-dihexylthiourea
PubChem CID19875492
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name1,1-dihexylthiourea
SMILESCCCCCCN(CCCCCC)C(N)=S
InChIInChI=1S/C13H28N2S/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,16)
InChIKeyJUHGAVAURDAEPH-UHFFFAOYSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.69
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-dihexylthiourea?
The IUPAC name of 1,1-dihexylthiourea (CID 19875492) is 1,1-dihexylthiourea.
What is the SMILES notation for 1,1-dihexylthiourea?
The canonical SMILES for 1,1-dihexylthiourea is CCCCCCN(CCCCCC)C(N)=S.
What is the InChIKey of 1,1-dihexylthiourea?
The InChIKey is JUHGAVAURDAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,16).
What are the key properties of 1,1-dihexylthiourea?
1,1-dihexylthiourea has a molecular weight of 244.45 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexylthiourea is sourced from PubChem (CID 19875492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).