1-propyl-3-(2,2,2-trifluoroethyl)thiourea

C6H11F3N2S — CID 54347107

IUPAC1-propyl-3-(2,2,2-trifluoroethyl)thiourea
SMILESCCCNC(=S)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2S/c1-2-3-10-5(12)11-4-6(7,8)9/h2-4H2,1H3,(H2,10,11,12)
InChIKeyFQCUYNFVLRXGBS-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.42
Rot. Bonds3

About 1-propyl-3-(2,2,2-trifluoroethyl)thiourea

1-propyl-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 54347107) has the molecular formula C6H11F3N2S and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-propyl-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-propyl-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID54347107
Molecular FormulaC6H11F3N2S
Molecular Weight200.23 g/mol
Exact Mass200.06
IUPAC Name1-propyl-3-(2,2,2-trifluoroethyl)thiourea
SMILESCCCNC(=S)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2S/c1-2-3-10-5(12)11-4-6(7,8)9/h2-4H2,1H3,(H2,10,11,12)
InChIKeyFQCUYNFVLRXGBS-UHFFFAOYSA-N
XLogP1.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.42
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

Propyl-2-thiourea
CID 1615208
1,3-Dipropyl-2-thiourea
CID 2801214
1-Methyl-3-propyl-2-thiourea
CID 3690223
1,3-Bis(2-fluoroethyl)thiourea
CID 13084944
1-Ethyl-3-propylthiourea
CID 2775224
1-(3-Aminopropyl)-3-methylthiourea
CID 3034928
1,1-Dimethyl-3-(2,2,2-trifluoroethyl) thiourea
CID 21962664
N-(2,2,3,3,4,4,4-Heptafluorobutyl)-N'-methylthiourea
CID 23274434
(R)-(1-Methyl-2,2,2-trifluoroethyl)-thiourea
CID 58495653
1-Ethyl-3-(fluoromethyl)thiourea
CID 59109251
1,1,1-Trifluoropropan-2-ylthiourea
CID 76803841
1-(2,2-Dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea
CID 89181291

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-propyl-3-(2,2,2-trifluoroethyl)thiourea (CID 54347107) is 1-propyl-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-propyl-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-propyl-3-(2,2,2-trifluoroethyl)thiourea is CCCNC(=S)NCC(F)(F)F.
What is the InChIKey of 1-propyl-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is FQCUYNFVLRXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2S/c1-2-3-10-5(12)11-4-6(7,8)9/h2-4H2,1H3,(H2,10,11,12).
What are the key properties of 1-propyl-3-(2,2,2-trifluoroethyl)thiourea?
1-propyl-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 200.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 54347107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).