4,4,4-trifluorobutyl carbamimidothioate

C5H9F3N2S — CID 87719509

IUPAC4,4,4-trifluorobutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCC(F)(F)F
InChIInChI=1S/C5H9F3N2S/c6-5(7,8)2-1-3-11-4(9)10/h1-3H2,(H3,9,10)
InChIKeyXVGDPWCZCJQDEL-UHFFFAOYSA-N
MW186.20 g/mol
LogP1.96
Rot. Bonds3

About 4,4,4-trifluorobutyl carbamimidothioate

4,4,4-trifluorobutyl carbamimidothioate (PubChem CID 87719509) has the molecular formula C5H9F3N2S and a molecular weight of 186.20 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl carbamimidothioate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl carbamimidothioate
PubChem CID87719509
Molecular FormulaC5H9F3N2S
Molecular Weight186.20 g/mol
Exact Mass186.04
IUPAC Name4,4,4-trifluorobutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCC(F)(F)F
InChIInChI=1S/C5H9F3N2S/c6-5(7,8)2-1-3-11-4(9)10/h1-3H2,(H3,9,10)
InChIKeyXVGDPWCZCJQDEL-UHFFFAOYSA-N
XLogP1.96
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4,4,4-trifluorobutyl carbamimidothioate 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

3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate
CID 87719259
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
6-hydroxyhexyl carbamimidothioate
CID 15370310
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
CID 137378473
3-ethoxypropyl carbamimidothioate
CID 65212394
6-(diaminomethylideneamino)hexyl carbamimidothioate;hydrobromide
CID 45263460
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
4-pyrrolidin-1-ylbutyl carbamimidothioate
CID 24844039
3-(2-methoxyethoxy)propyl carbamimidothioate
CID 103415011

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl carbamimidothioate?
The IUPAC name of 4,4,4-trifluorobutyl carbamimidothioate (CID 87719509) is 4,4,4-trifluorobutyl carbamimidothioate.
What is the SMILES notation for 4,4,4-trifluorobutyl carbamimidothioate?
The canonical SMILES for 4,4,4-trifluorobutyl carbamimidothioate is [H]/N=C(\N)SCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl carbamimidothioate?
The InChIKey is XVGDPWCZCJQDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2S/c6-5(7,8)2-1-3-11-4(9)10/h1-3H2,(H3,9,10).
What are the key properties of 4,4,4-trifluorobutyl carbamimidothioate?
4,4,4-trifluorobutyl carbamimidothioate has a molecular weight of 186.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl carbamimidothioate is sourced from PubChem (CID 87719509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).