1-cyclododecyl-3-ethylthiourea

C15H30N2S — CID 3345932

IUPAC1-cyclododecyl-3-ethylthiourea
SMILESCCNC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C15H30N2S/c1-2-16-15(18)17-14-12-10-8-6-4-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H2,16,17,18)
InChIKeyCOUWAOBEGFUXCX-UHFFFAOYSA-N
MW270.49 g/mol
LogP4.14
Rot. Bonds2

About 1-cyclododecyl-3-ethylthiourea

1-cyclododecyl-3-ethylthiourea (PubChem CID 3345932) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is 1-cyclododecyl-3-ethylthiourea.

Molecular Properties

Compound Name1-cyclododecyl-3-ethylthiourea
PubChem CID3345932
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name1-cyclododecyl-3-ethylthiourea
SMILESCCNC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C15H30N2S/c1-2-16-15(18)17-14-12-10-8-6-4-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H2,16,17,18)
InChIKeyCOUWAOBEGFUXCX-UHFFFAOYSA-N
XLogP4.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-ethylthiourea?
The IUPAC name of 1-cyclododecyl-3-ethylthiourea (CID 3345932) is 1-cyclododecyl-3-ethylthiourea.
What is the SMILES notation for 1-cyclododecyl-3-ethylthiourea?
The canonical SMILES for 1-cyclododecyl-3-ethylthiourea is CCNC(=S)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-cyclododecyl-3-ethylthiourea?
The InChIKey is COUWAOBEGFUXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-2-16-15(18)17-14-12-10-8-6-4-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H2,16,17,18).
What are the key properties of 1-cyclododecyl-3-ethylthiourea?
1-cyclododecyl-3-ethylthiourea has a molecular weight of 270.49 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-ethylthiourea is sourced from PubChem (CID 3345932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).