6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol

C9H15FN2S — CID 166723628

IUPAC6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol
SMILES[H]/N=C(C(=N/[H])/C(C)C(=C)S)\C(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-5(6(2)13)7(11)8(12)9(3,4)10/h5,11-13H,2H2,1,3-4H3/b11-7+,12-8-
InChIKeyJQFTXOHMWJWDAQ-RLCSYUECSA-N
MW202.30 g/mol
LogP2.85
Rot. Bonds4

About 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol

6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol (PubChem CID 166723628) has the molecular formula C9H15FN2S and a molecular weight of 202.30 g/mol. Its IUPAC name is 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol.

Molecular Properties

Compound Name6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol
PubChem CID166723628
Molecular FormulaC9H15FN2S
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC Name6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol
SMILES[H]/N=C(C(=N/[H])/C(C)C(=C)S)\C(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-5(6(2)13)7(11)8(12)9(3,4)10/h5,11-13H,2H2,1,3-4H3/b11-7+,12-8-
InChIKeyJQFTXOHMWJWDAQ-RLCSYUECSA-N
XLogP2.85
TPSA47.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3-tetrafluorobut-3-en-2-imine
CID 139373150
2,4-dimethylpent-1-en-3-imine
CID 91148130
2,2,5,5-tetramethylhexane-3,4-diimine
CID 21281613
2,4-dimethylpent-1-en-3-imine;ethane
CID 156721750
2-fluoro-2-methylpropane;bis(2-methylpropane);2-methylprop-1-ene
CID 157176532
2,2-difluoropropane;bis(2-methylpropane);bis(2-methylprop-1-ene)
CID 160802962
dihydroxy-(2-methyl-2-sulfanylpropanimidoyl)-propan-2-ylphosphanium
CID 56607784
2-hydroxy-2-methyl-N-methylidenepropanimidamide
CID 165398140
3-amino-2-iminobutanamide
CID 123991333
(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid
CID 154642714
methyl 2-imino-3,3,4-trimethylpentanoate
CID 11745081
4,4,6-trimethylhept-1-en-3-imine
CID 177141696

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol?
The IUPAC name of 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol (CID 166723628) is 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol.
What is the SMILES notation for 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol?
The canonical SMILES for 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol is [H]/N=C(C(=N/[H])/C(C)C(=C)S)\C(C)(C)F.
What is the InChIKey of 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol?
The InChIKey is JQFTXOHMWJWDAQ-RLCSYUECSA-N. The full InChI is InChI=1S/C9H15FN2S/c1-5(6(2)13)7(11)8(12)9(3,4)10/h5,11-13H,2H2,1,3-4H3/b11-7+,12-8-.
What are the key properties of 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol?
6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol has a molecular weight of 202.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,5-diimino-3,6-dimethylhept-1-ene-2-thiol is sourced from PubChem (CID 166723628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).