bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)

C14H20F6N6O4S2 — CID 175705660

IUPACbis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)
SMILESNC1=NC2CSCC2N1.NC1=NC2CSCC2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C5H9N3S.2C2HF3O2/c2*6-5-7-3-1-9-2-4(3)8-5;2*3-2(4,5)1(6)7/h2*3-4H,1-2H2,(H3,6,7,8);2*(H,6,7)
InChIKeyBDSQPDNZLQDHRM-UHFFFAOYSA-N
MW514.47 g/mol
LogP0.04
Rot. Bonds

About bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)

bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid) (PubChem CID 175705660) has the molecular formula C14H20F6N6O4S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)
PubChem CID175705660
Molecular FormulaC14H20F6N6O4S2
Molecular Weight514.47 g/mol
Exact Mass514.09
IUPAC Namebis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)
SMILESNC1=NC2CSCC2N1.NC1=NC2CSCC2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C5H9N3S.2C2HF3O2/c2*6-5-7-3-1-9-2-4(3)8-5;2*3-2(4,5)1(6)7/h2*3-4H,1-2H2,(H3,6,7,8);2*(H,6,7)
InChIKeyBDSQPDNZLQDHRM-UHFFFAOYSA-N
XLogP0.04
TPSA175.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S)-pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 172762354
3,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 67427616
cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046
cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 68531631
bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
CID 87462470
(1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid
CID 50918859
1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 172787478
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
2,2,2-trifluoroacetic acid;5-(trifluoromethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 18428467
3-fluoropyrrolidine;2,2,2-trifluoroacetic acid
CID 155896849
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516

Frequently Asked Questions

What is the IUPAC name of bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid) (CID 175705660) is bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid) is NC1=NC2CSCC2N1.NC1=NC2CSCC2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BDSQPDNZLQDHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H9N3S.2C2HF3O2/c2*6-5-7-3-1-9-2-4(3)8-5;2*3-2(4,5)1(6)7/h2*3-4H,1-2H2,(H3,6,7,8);2*(H,6,7).
What are the key properties of bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)?
bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.47 g/mol, XLogP of 0.04, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175705660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).