1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene

C94H89F4N21O7S2 — CID 161167447

IUPAC1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene
SMILESCNC(=S)NN.CNC(=S)NNC(=O)c1ccccc1-c1nc2ccc(F)cn2c1Nc1c(C)cccc1C.CNc1nnc(-c2ccccc2-c2nc3ccc(F)cn3c2Nc2c(C)cccc2C)o1.Cc1cccc(C)c1Nc1c(-c2ccccc2C(=O)O)nc2ccc(F)cn12.Nc1ccc(F)cn1.O=Cc1ccccc1C(=O)O.[C-]#[N+]c1c(C)cccc1C
InChIInChI=1S/C24H23FN6OS.C24H21FN6O.C22H18FN3O2.C9H9N.C8H6O3.C5H5FN2.C2H7N3S/c1-14-7-6-8-15(2)20(14)28-22-21(27-19-12-11-16(25)13-31(19)22)17-9-4-5-10-18(17)23(32)29-30-24(33)26-3;1-14-7-6-8-15(2)20(14)28-22-21(27-19-12-11-16(25)13-31(19)22)17-9-4-5-10-18(17)23-29-30-24(26-3)32-23;1-13-6-5-7-14(2)19(13)25-21-20(16-8-3-4-9-17(16)22(27)28)24-18-11-10-15(23)12-26(18)21;1-7-5-4-6-8(2)9(7)10-3;9-5-6-3-1-2-4-7(6)8(10)11;6-4-1-2-5(7)8-3-4;1-4-2(6)5-3/h4-13,28H,1-3H3,(H,29,32)(H2,26,30,33);4-13,28H,1-3H3,(H,26,30);3-12,25H,1-2H3,(H,27,28);4-6H,1-2H3;1-5H,(H,10,11);1-3H,(H2,7,8);3H2,1H3,(H2,4,5,6)
InChIKeyUQSSDBZCIYVHAU-UHFFFAOYSA-N
MW1765.01 g/mol
LogP18.84
Rot. Bonds15

About 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene

1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene (PubChem CID 161167447) has the molecular formula C94H89F4N21O7S2 and a molecular weight of 1765.01 g/mol. Its IUPAC name is 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene.

Molecular Properties

Compound Name1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene
PubChem CID161167447
Molecular FormulaC94H89F4N21O7S2
Molecular Weight1765.01 g/mol
Exact Mass1763.66
IUPAC Name1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene
SMILESCNC(=S)NN.CNC(=S)NNC(=O)c1ccccc1-c1nc2ccc(F)cn2c1Nc1c(C)cccc1C.CNc1nnc(-c2ccccc2-c2nc3ccc(F)cn3c2Nc2c(C)cccc2C)o1.Cc1cccc(C)c1Nc1c(-c2ccccc2C(=O)O)nc2ccc(F)cn12.Nc1ccc(F)cn1.O=Cc1ccccc1C(=O)O.[C-]#[N+]c1c(C)cccc1C
InChIInChI=1S/C24H23FN6OS.C24H21FN6O.C22H18FN3O2.C9H9N.C8H6O3.C5H5FN2.C2H7N3S/c1-14-7-6-8-15(2)20(14)28-22-21(27-19-12-11-16(25)13-31(19)22)17-9-4-5-10-18(17)23(32)29-30-24(33)26-3;1-14-7-6-8-15(2)20(14)28-22-21(27-19-12-11-16(25)13-31(19)22)17-9-4-5-10-18(17)23-29-30-24(26-3)32-23;1-13-6-5-7-14(2)19(13)25-21-20(16-8-3-4-9-17(16)22(27)28)24-18-11-10-15(23)12-26(18)21;1-7-5-4-6-8(2)9(7)10-3;9-5-6-3-1-2-4-7(6)8(10)11;6-4-1-2-5(7)8-3-4;1-4-2(6)5-3/h4-13,28H,1-3H3,(H,29,32)(H2,26,30,33);4-13,28H,1-3H3,(H,26,30);3-12,25H,1-2H3,(H,27,28);4-6H,1-2H3;1-5H,(H,10,11);1-3H,(H2,7,8);3H2,1H3,(H2,4,5,6)
InChIKeyUQSSDBZCIYVHAU-UHFFFAOYSA-N
XLogP18.84
TPSA377.12 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001765.01
LogP ≤ 518.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene with MolForge

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Related Compounds

CID 158424358
CID 158424358
CID 158657952
CID 158657952
CID 158783900
CID 158783900
2-[3-(2,6-Dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzohydrazide;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene
CID 161185526
CID 161642068
CID 161642068

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene?
The IUPAC name of 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene (CID 161167447) is 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene.
What is the SMILES notation for 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene?
The canonical SMILES for 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene is CNC(=S)NN.CNC(=S)NNC(=O)c1ccccc1-c1nc2ccc(F)cn2c1Nc1c(C)cccc1C.CNc1nnc(-c2ccccc2-c2nc3ccc(F)cn3c2Nc2c(C)cccc2C)o1.Cc1cccc(C)c1Nc1c(-c2ccccc2C(=O)O)nc2ccc(F)cn12.Nc1ccc(F)cn1.O=Cc1ccccc1C(=O)O.[C-]#[N+]c1c(C)cccc1C.
What is the InChIKey of 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene?
The InChIKey is UQSSDBZCIYVHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6OS.C24H21FN6O.C22H18FN3O2.C9H9N.C8H6O3.C5H5FN2.C2H7N3S/c1-14-7-6-8-15(2)20(14)28-22-21(27-19-12-11-16(25)13-31(19)22)17-9-4-5-10-18(17)23(32)29-30-24(33)26-3;1-14-7-6-8-15(2)20(14)28-22-21(27-19-12-11-16(25)13-31(19)22)17-9-4-5-10-18(17)23-29-30-24(26-3)32-23;1-13-6-5-7-14(2)19(13)25-21-20(16-8-3-4-9-17(16)22(27)28)24-18-11-10-15(23)12-26(18)21;1-7-5-4-6-8(2)9(7)10-3;9-5-6-3-1-2-4-7(6)8(10)11;6-4-1-2-5(7)8-3-4;1-4-2(6)5-3/h4-13,28H,1-3H3,(H,29,32)(H2,26,30,33);4-13,28H,1-3H3,(H,26,30);3-12,25H,1-2H3,(H,27,28);4-6H,1-2H3;1-5H,(H,10,11);1-3H,(H2,7,8);3H2,1H3,(H2,4,5,6).
What are the key properties of 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene?
1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene has a molecular weight of 1765.01 g/mol, XLogP of 18.84, 15 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylthiourea;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;1-[[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]-3-methylthiourea;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-N-methyl-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene is sourced from PubChem (CID 161167447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).