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

C7H13F3N2S — CID 104859011

IUPAC1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-3-11-6(13)12-5(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyFKYWARNYHACBLN-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.81
Rot. Bonds3

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

1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (PubChem CID 104859011) has the molecular formula C7H13F3N2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
PubChem CID104859011
Molecular FormulaC7H13F3N2S
Molecular Weight214.26 g/mol
Exact Mass214.08
IUPAC Name1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-3-11-6(13)12-5(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyFKYWARNYHACBLN-UHFFFAOYSA-N
XLogP1.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.81
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

[(2S)-butan-2-yl]thiourea
CID 2432029
sec-Butyl-thiourea
CID 3346206
N-[2-(2-isothioureido)-3,3,3-trifluoropropyl]-N,N-di-methylamine hydrobromide
CID 129802720
1-Cyclopropyl-3-methylthiourea
CID 19650396
N-(2,2,3,3,4,4,4-Heptafluorobutyl)-N'-methylthiourea
CID 23274434
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-Ethyl-3-(2,2,2-trifluoroethyl)thiourea
CID 121599085
(3,3,3-Trifluoropropyl)thiouronium iodide
CID 136330135
(2,2-Difluorocyclobutyl)thiourea
CID 142576415
5-(Difluoromethyl)-1-methylimidazolidine-2-thione
CID 146326078

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (CID 104859011) is 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is CCNC(=S)NC(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The InChIKey is FKYWARNYHACBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2S/c1-3-11-6(13)12-5(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea has a molecular weight of 214.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is sourced from PubChem (CID 104859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).