1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea

C9H15F3N2O2S — CID 111619075

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NCC1(O)CCSC1
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)1-3-13-7(15)14-5-8(16)2-4-17-6-8/h16H,1-6H2,(H2,13,14,15)
InChIKeyNSZLZLOQPQRILH-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.11
Rot. Bonds4

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111619075) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID111619075
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NCC1(O)CCSC1
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)1-3-13-7(15)14-5-8(16)2-4-17-6-8/h16H,1-6H2,(H2,13,14,15)
InChIKeyNSZLZLOQPQRILH-UHFFFAOYSA-N
XLogP1.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea (CID 111619075) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea is O=C(NCCC(F)(F)F)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is NSZLZLOQPQRILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c10-9(11,12)1-3-13-7(15)14-5-8(16)2-4-17-6-8/h16H,1-6H2,(H2,13,14,15).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 272.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111619075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).