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

C8H15F3N2S — CID 104859015

IUPAC1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-3-4-12-7(14)13-6(2)5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyQNJDXAKEHQGBMK-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.20
Rot. Bonds4

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

1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (PubChem CID 104859015) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.

Molecular Properties

Compound Name1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
PubChem CID104859015
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-3-4-12-7(14)13-6(2)5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyQNJDXAKEHQGBMK-UHFFFAOYSA-N
XLogP2.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-isothioureido)-3,3,3-trifluoropropyl]-N,N-di-methylamine hydrobromide
CID 129802720
1-Propyl-3-(2,2,2-trifluoroethyl)thiourea
CID 54347107
(R)-(1-Methyl-2,2,2-trifluoroethyl)-thiourea
CID 58495653
1,1,1-Trifluoropropan-2-ylthiourea
CID 76803841
1-Propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea
CID 89181184
1-(2,2-Dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea
CID 89181291
1-Ethyl-3-(2,2,2-trifluoroethyl)thiourea
CID 121599085
N-[3-fluorobutan-2-yl(methyl)carbamothioyl]ethanethioamide
CID 123983450
(3,3,3-Trifluoropropyl)thiouronium iodide
CID 136330135
(2,2-Difluorocyclobutyl)thiourea
CID 142576415
(3,3-Difluorocyclobutyl)thiourea
CID 152250801
[(1S)-2,2-difluorocyclobutyl]thiourea
CID 155092638

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The IUPAC name of 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (CID 104859015) is 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.
What is the SMILES notation for 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The canonical SMILES for 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is CCCNC(=S)NC(C)CC(F)(F)F.
What is the InChIKey of 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The InChIKey is QNJDXAKEHQGBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-3-4-12-7(14)13-6(2)5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea has a molecular weight of 228.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is sourced from PubChem (CID 104859015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).