1,3-dihexylthiourea

C13H28N2S — CID 2801208

IUPAC1,3-dihexylthiourea
SMILESCCCCCCNC(=S)NCCCCCC
InChIInChI=1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyCYYJFWJNIQDCLT-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.61
Rot. Bonds10

About 1,3-dihexylthiourea

1,3-dihexylthiourea (PubChem CID 2801208) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 1,3-dihexylthiourea.

Molecular Properties

Compound Name1,3-dihexylthiourea
PubChem CID2801208
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name1,3-dihexylthiourea
SMILESCCCCCCNC(=S)NCCCCCC
InChIInChI=1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyCYYJFWJNIQDCLT-UHFFFAOYSA-N
XLogP3.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.61
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-dihexylthiourea?
The IUPAC name of 1,3-dihexylthiourea (CID 2801208) is 1,3-dihexylthiourea.
What is the SMILES notation for 1,3-dihexylthiourea?
The canonical SMILES for 1,3-dihexylthiourea is CCCCCCNC(=S)NCCCCCC.
What is the InChIKey of 1,3-dihexylthiourea?
The InChIKey is CYYJFWJNIQDCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 1,3-dihexylthiourea?
1,3-dihexylthiourea has a molecular weight of 244.45 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexylthiourea is sourced from PubChem (CID 2801208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).