1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea

C12H21F3N2O3S — CID 71967472

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea
SMILESO=C(NCCCCC(F)(F)F)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21F3N2O3S/c13-12(14,15)5-1-2-6-16-11(18)17-9-10-3-7-21(19,20)8-4-10/h10H,1-9H2,(H2,16,17,18)
InChIKeyKNSGUVHNTFTJOJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.84
Rot. Bonds6

About 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea

1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea (PubChem CID 71967472) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea
PubChem CID71967472
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea
SMILESO=C(NCCCCC(F)(F)F)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21F3N2O3S/c13-12(14,15)5-1-2-6-16-11(18)17-9-10-3-7-21(19,20)8-4-10/h10H,1-9H2,(H2,16,17,18)
InChIKeyKNSGUVHNTFTJOJ-UHFFFAOYSA-N
XLogP1.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea (CID 71967472) is 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea is O=C(NCCCCC(F)(F)F)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea?
The InChIKey is KNSGUVHNTFTJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c13-12(14,15)5-1-2-6-16-11(18)17-9-10-3-7-21(19,20)8-4-10/h10H,1-9H2,(H2,16,17,18).
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea?
1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea has a molecular weight of 330.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea is sourced from PubChem (CID 71967472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).