(3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate

C4H8F3N3OS — CID 77061114

IUPAC(3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(O)C(F)(F)F
InChIInChI=1S/C4H8F3N3OS/c5-4(6,7)2(11)1-12-3(8)10-9/h2,11H,1,9H2,(H2,8,10)
InChIKeyHMFXGHNAMQIMHZ-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.17
Rot. Bonds2

About (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate

(3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate (PubChem CID 77061114) has the molecular formula C4H8F3N3OS and a molecular weight of 203.19 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate
PubChem CID77061114
Molecular FormulaC4H8F3N3OS
Molecular Weight203.19 g/mol
Exact Mass203.03
IUPAC Name(3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(O)C(F)(F)F
InChIInChI=1S/C4H8F3N3OS/c5-4(6,7)2(11)1-12-3(8)10-9/h2,11H,1,9H2,(H2,8,10)
InChIKeyHMFXGHNAMQIMHZ-UHFFFAOYSA-N
XLogP-0.17
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate?
The IUPAC name of (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate (CID 77061114) is (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate.
What is the SMILES notation for (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate?
The canonical SMILES for (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate is NN=C(N)SCC(O)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate?
The InChIKey is HMFXGHNAMQIMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N3OS/c5-4(6,7)2(11)1-12-3(8)10-9/h2,11H,1,9H2,(H2,8,10).
What are the key properties of (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate?
(3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate has a molecular weight of 203.19 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-hydroxypropyl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77061114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).