N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide

C116H146F4N22O17S10-6 — CID 157081997

IUPACN-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc(OC)c1OC.Nc1ccc(CNC2=NCN=CN2)cc1.Nc1ccc(CNc2ccc(C(F)(F)F)cc2)cc1.Nc1ccc(CNc2ccc3sccc3c2)cc1.Nc1ccc(CNc2ccc3scnc3c2)cc1.Nc1ccc(CNc2ncccn2)cc1.Nc1ccc(CNc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H26N2O5S.C15H13FN4S.C15H14N2S.C14H13F3N2.C14H13N3S.C11H12N4.C10H13N5.6C3H8O2S/c1-13(2)27(22,23)21-15-8-6-14(7-9-15)12-20-16-10-17(24-3)19(26-5)18(11-16)25-4;16-12-5-3-11(4-6-12)14-19-20-15(21-14)18-9-10-1-7-13(17)8-2-10;16-13-3-1-11(2-4-13)10-17-14-5-6-15-12(9-14)7-8-18-15;15-14(16,17)11-3-7-13(8-4-11)19-9-10-1-5-12(18)6-2-10;15-11-3-1-10(2-4-11)8-16-12-5-6-14-13(7-12)17-9-18-14;12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11;11-9-3-1-8(2-4-9)5-13-10-14-6-12-7-15-10;6*1-3(2)6(4)5/h6-11,13,20-21H,12H2,1-5H3;1-8H,9,17H2,(H,18,20);1-9,17H,10,16H2;1-8,19H,9,18H2;1-7,9,16H,8,15H2;1-7H,8,12H2,(H,13,14,15);1-4,6H,5,7,11H2,(H2,12,13,14,15);6*3H,1-2H3,(H,4,5)/p-6
InChIKeyYZQYKTYTZVOQDO-UHFFFAOYSA-H
MW2517.24 g/mol
LogP22.12
Rot. Bonds33

About N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide

N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide (PubChem CID 157081997) has the molecular formula C116H146F4N22O17S10-6 and a molecular weight of 2517.24 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide
PubChem CID157081997
Molecular FormulaC116H146F4N22O17S10-6
Molecular Weight2517.24 g/mol
Exact Mass2514.84
IUPAC NameN-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc(OC)c1OC.Nc1ccc(CNC2=NCN=CN2)cc1.Nc1ccc(CNc2ccc(C(F)(F)F)cc2)cc1.Nc1ccc(CNc2ccc3sccc3c2)cc1.Nc1ccc(CNc2ccc3scnc3c2)cc1.Nc1ccc(CNc2ncccn2)cc1.Nc1ccc(CNc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H26N2O5S.C15H13FN4S.C15H14N2S.C14H13F3N2.C14H13N3S.C11H12N4.C10H13N5.6C3H8O2S/c1-13(2)27(22,23)21-15-8-6-14(7-9-15)12-20-16-10-17(24-3)19(26-5)18(11-16)25-4;16-12-5-3-11(4-6-12)14-19-20-15(21-14)18-9-10-1-7-13(17)8-2-10;16-13-3-1-11(2-4-13)10-17-14-5-6-15-12(9-14)7-8-18-15;15-14(16,17)11-3-7-13(8-4-11)19-9-10-1-5-12(18)6-2-10;15-11-3-1-10(2-4-11)8-16-12-5-6-14-13(7-12)17-9-18-14;12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11;11-9-3-1-8(2-4-9)5-13-10-14-6-12-7-15-10;6*1-3(2)6(4)5/h6-11,13,20-21H,12H2,1-5H3;1-8H,9,17H2,(H,18,20);1-9,17H,10,16H2;1-8,19H,9,18H2;1-7,9,16H,8,15H2;1-7H,8,12H2,(H,13,14,15);1-4,6H,5,7,11H2,(H2,12,13,14,15);6*3H,1-2H3,(H,4,5)/p-6
InChIKeyYZQYKTYTZVOQDO-UHFFFAOYSA-H
XLogP22.12
TPSA656.17 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002517.24
LogP ≤ 522.12
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide (CID 157081997) is N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc(OC)c1OC.Nc1ccc(CNC2=NCN=CN2)cc1.Nc1ccc(CNc2ccc(C(F)(F)F)cc2)cc1.Nc1ccc(CNc2ccc3sccc3c2)cc1.Nc1ccc(CNc2ccc3scnc3c2)cc1.Nc1ccc(CNc2ncccn2)cc1.Nc1ccc(CNc2nnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide?
The InChIKey is YZQYKTYTZVOQDO-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H26N2O5S.C15H13FN4S.C15H14N2S.C14H13F3N2.C14H13N3S.C11H12N4.C10H13N5.6C3H8O2S/c1-13(2)27(22,23)21-15-8-6-14(7-9-15)12-20-16-10-17(24-3)19(26-5)18(11-16)25-4;16-12-5-3-11(4-6-12)14-19-20-15(21-14)18-9-10-1-7-13(17)8-2-10;16-13-3-1-11(2-4-13)10-17-14-5-6-15-12(9-14)7-8-18-15;15-14(16,17)11-3-7-13(8-4-11)19-9-10-1-5-12(18)6-2-10;15-11-3-1-10(2-4-11)8-16-12-5-6-14-13(7-12)17-9-18-14;12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11;11-9-3-1-8(2-4-9)5-13-10-14-6-12-7-15-10;6*1-3(2)6(4)5/h6-11,13,20-21H,12H2,1-5H3;1-8H,9,17H2,(H,18,20);1-9,17H,10,16H2;1-8,19H,9,18H2;1-7,9,16H,8,15H2;1-7H,8,12H2,(H,13,14,15);1-4,6H,5,7,11H2,(H2,12,13,14,15);6*3H,1-2H3,(H,4,5)/p-6.
What are the key properties of N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide?
N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide has a molecular weight of 2517.24 g/mol, XLogP of 22.12, 33 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-1,3-benzothiazol-5-amine;N-[(4-aminophenyl)methyl]-1-benzothiophen-5-amine;N-[(4-aminophenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-amine;N-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine;N-[(4-aminophenyl)methyl]pyrimidin-2-amine;hexakis(propane-2-sulfinate);4-[[4-(trifluoromethyl)anilino]methyl]aniline;N-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 157081997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).