3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide

C10H17F3N2OS — CID 54997047

IUPAC3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
SMILESNC(=S)CCN(CCOCC(F)(F)F)C1CC1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)7-16-6-5-15(8-1-2-8)4-3-9(14)17/h8H,1-7H2,(H2,14,17)
InChIKeyDFVCUWQEQKBXCA-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.71
Rot. Bonds8

About 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide

3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide (PubChem CID 54997047) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
PubChem CID54997047
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
SMILESNC(=S)CCN(CCOCC(F)(F)F)C1CC1
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)7-16-6-5-15(8-1-2-8)4-3-9(14)17/h8H,1-7H2,(H2,14,17)
InChIKeyDFVCUWQEQKBXCA-UHFFFAOYSA-N
XLogP1.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 54987770
CID 54987770
CID 54997098
CID 54997098
CID 54997910
CID 54997910
CID 54998055
CID 54998055
CID 61490397
CID 61490397
CID 61492279
CID 61492279
CID 61576465
CID 61576465
CID 61577427
CID 61577427
CID 61664536
CID 61664536
CID 63223734
CID 63223734
CID 63284968
CID 63284968
CID 63285028
CID 63285028

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide (CID 54997047) is 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide is NC(=S)CCN(CCOCC(F)(F)F)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The InChIKey is DFVCUWQEQKBXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c11-10(12,13)7-16-6-5-15(8-1-2-8)4-3-9(14)17/h8H,1-7H2,(H2,14,17).
What are the key properties of 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide has a molecular weight of 270.32 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide is sourced from PubChem (CID 54997047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).