1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea

C8H14F4N2S — CID 103520307

IUPAC1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea
SMILESCC(C)CNC(=S)NCC(F)(F)C(F)F
InChIInChI=1S/C8H14F4N2S/c1-5(2)3-13-7(15)14-4-8(11,12)6(9)10/h5-6H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyQALXXTNQKSRMRH-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.01
Rot. Bonds5

About 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea

1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea (PubChem CID 103520307) has the molecular formula C8H14F4N2S and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea
PubChem CID103520307
Molecular FormulaC8H14F4N2S
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea
SMILESCC(C)CNC(=S)NCC(F)(F)C(F)F
InChIInChI=1S/C8H14F4N2S/c1-5(2)3-13-7(15)14-4-8(11,12)6(9)10/h5-6H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyQALXXTNQKSRMRH-UHFFFAOYSA-N
XLogP2.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520304
1-butyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520301
1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylpropyl)thiourea
CID 115662944
1-cyclopropyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520303
1-(2-methylpropyl)-3-(2,3,3-trimethylbutyl)thiourea
CID 115629343
methyl N-(2,2,3,3-tetrafluoropropyl)carbamate
CID 103528765
(2S)-2-amino-4-methyl-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106291529
(2R)-2-amino-4-methyl-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106291723
N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide
CID 103822773
1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 5061824
bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium
CID 157068146
1-(2-methylpropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea
CID 106217409

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea (CID 103520307) is 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea is CC(C)CNC(=S)NCC(F)(F)C(F)F.
What is the InChIKey of 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The InChIKey is QALXXTNQKSRMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F4N2S/c1-5(2)3-13-7(15)14-4-8(11,12)6(9)10/h5-6H,3-4H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea?
1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea has a molecular weight of 246.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea is sourced from PubChem (CID 103520307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).