4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C25H22F6N6O6S3 — CID 158726413

IUPAC4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(/N=C(/N)CN)cc3[N+](=O)[O-])c2)c(SC)s1
InChIInChI=1S/C21H22N6O4S3.C4F6O2/c1-11-6-13(26-18(23)10-22)8-15(27(28)29)19(11)12-4-3-5-14(7-12)34(30,31)17-9-16(20(24)25)33-21(17)32-2;5-3(6,7)1(11)2(12)4(8,9)10/h3-9H,10,22H2,1-2H3,(H2,23,26)(H3,24,25);
InChIKeyIKOAYYNXUQZIOH-UHFFFAOYSA-N
MW712.68 g/mol
LogP4.67
Rot. Bonds9

About 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158726413) has the molecular formula C25H22F6N6O6S3 and a molecular weight of 712.68 g/mol. Its IUPAC name is 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158726413
Molecular FormulaC25H22F6N6O6S3
Molecular Weight712.68 g/mol
Exact Mass712.07
IUPAC Name4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(/N=C(/N)CN)cc3[N+](=O)[O-])c2)c(SC)s1
InChIInChI=1S/C21H22N6O4S3.C4F6O2/c1-11-6-13(26-18(23)10-22)8-15(27(28)29)19(11)12-4-3-5-14(7-12)34(30,31)17-9-16(20(24)25)33-21(17)32-2;5-3(6,7)1(11)2(12)4(8,9)10/h3-9H,10,22H2,1-2H3,(H2,23,26)(H3,24,25);
InChIKeyIKOAYYNXUQZIOH-UHFFFAOYSA-N
XLogP4.67
TPSA225.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158726413) is 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(/N=C(/N)CN)cc3[N+](=O)[O-])c2)c(SC)s1.
What is the InChIKey of 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is IKOAYYNXUQZIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S3.C4F6O2/c1-11-6-13(26-18(23)10-22)8-15(27(28)29)19(11)12-4-3-5-14(7-12)34(30,31)17-9-16(20(24)25)33-21(17)32-2;5-3(6,7)1(11)2(12)4(8,9)10/h3-9H,10,22H2,1-2H3,(H2,23,26)(H3,24,25);.
What are the key properties of 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 712.68 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,2-diaminoethylideneamino)-2-methyl-6-nitrophenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158726413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).