[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea

C11H17F6N3OS — CID 3004645

IUPAC[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea
SMILESCCCCCC(C=NNC(N)=S)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F6N3OS/c1-2-3-4-5-7(6-19-20-8(18)22)9(21,10(12,13)14)11(15,16)17/h6-7,21H,2-5H2,1H3,(H3,18,20,22)
InChIKeyGKGNUCJQSXGTOC-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.86
Rot. Bonds7

About [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea

[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea (PubChem CID 3004645) has the molecular formula C11H17F6N3OS and a molecular weight of 353.33 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea
PubChem CID3004645
Molecular FormulaC11H17F6N3OS
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea
SMILESCCCCCC(C=NNC(N)=S)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F6N3OS/c1-2-3-4-5-7(6-19-20-8(18)22)9(21,10(12,13)14)11(15,16)17/h6-7,21H,2-5H2,1H3,(H3,18,20,22)
InChIKeyGKGNUCJQSXGTOC-UHFFFAOYSA-N
XLogP2.86
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea (CID 3004645) is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea is CCCCCC(C=NNC(N)=S)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea?
The InChIKey is GKGNUCJQSXGTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6N3OS/c1-2-3-4-5-7(6-19-20-8(18)22)9(21,10(12,13)14)11(15,16)17/h6-7,21H,2-5H2,1H3,(H3,18,20,22).
What are the key properties of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea?
[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea has a molecular weight of 353.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea is sourced from PubChem (CID 3004645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).