1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea

C8H13F3N2S — CID 104859017

IUPAC1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCC(CC(F)(F)F)NC(=S)NC1CC1
InChIInChI=1S/C8H13F3N2S/c1-5(4-8(9,10)11)12-7(14)13-6-2-3-6/h5-6H,2-4H2,1H3,(H2,12,13,14)
InChIKeyDSHVVJMRMLKCJI-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.95
Rot. Bonds3

About 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea

1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (PubChem CID 104859017) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
PubChem CID104859017
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC Name1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCC(CC(F)(F)F)NC(=S)NC1CC1
InChIInChI=1S/C8H13F3N2S/c1-5(4-8(9,10)11)12-7(14)13-6-2-3-6/h5-6H,2-4H2,1H3,(H2,12,13,14)
InChIKeyDSHVVJMRMLKCJI-UHFFFAOYSA-N
XLogP1.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.95
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-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The IUPAC name of 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (CID 104859017) is 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.
What is the SMILES notation for 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The canonical SMILES for 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is CC(CC(F)(F)F)NC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The InChIKey is DSHVVJMRMLKCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-5(4-8(9,10)11)12-7(14)13-6-2-3-6/h5-6H,2-4H2,1H3,(H2,12,13,14).
What are the key properties of 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea has a molecular weight of 226.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is sourced from PubChem (CID 104859017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).