2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline

C34H36N6O2S2 — CID 161454229

IUPAC2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline
SMILESCCCCNc1ccc(-c2nc3ccc(N)cc3s2)cc1.CCCCNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H17N3O2S.C17H19N3S/c1-2-3-10-18-13-6-4-12(5-7-13)17-19-15-9-8-14(20(21)22)11-16(15)23-17;1-2-3-10-19-14-7-4-12(5-8-14)17-20-15-9-6-13(18)11-16(15)21-17/h4-9,11,18H,2-3,10H2,1H3;4-9,11,19H,2-3,10,18H2,1H3
InChIKeyWAYANVDDIDADKU-UHFFFAOYSA-N
MW624.84 g/mol
LogP9.84
Rot. Bonds11

About 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline

2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline (PubChem CID 161454229) has the molecular formula C34H36N6O2S2 and a molecular weight of 624.84 g/mol. Its IUPAC name is 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline
PubChem CID161454229
Molecular FormulaC34H36N6O2S2
Molecular Weight624.84 g/mol
Exact Mass624.23
IUPAC Name2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline
SMILESCCCCNc1ccc(-c2nc3ccc(N)cc3s2)cc1.CCCCNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H17N3O2S.C17H19N3S/c1-2-3-10-18-13-6-4-12(5-7-13)17-19-15-9-8-14(20(21)22)11-16(15)23-17;1-2-3-10-19-14-7-4-12(5-8-14)17-20-15-9-6-13(18)11-16(15)21-17/h4-9,11,18H,2-3,10H2,1H3;4-9,11,19H,2-3,10,18H2,1H3
InChIKeyWAYANVDDIDADKU-UHFFFAOYSA-N
XLogP9.84
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane
CID 67417028
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160780757
N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine
CID 59230776
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
CID 166555407
CID 166555407
2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole
CID 15027862
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline (CID 161454229) is 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline is CCCCNc1ccc(-c2nc3ccc(N)cc3s2)cc1.CCCCNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is WAYANVDDIDADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S.C17H19N3S/c1-2-3-10-18-13-6-4-12(5-7-13)17-19-15-9-8-14(20(21)22)11-16(15)23-17;1-2-3-10-19-14-7-4-12(5-8-14)17-20-15-9-6-13(18)11-16(15)21-17/h4-9,11,18H,2-3,10H2,1H3;4-9,11,19H,2-3,10,18H2,1H3.
What are the key properties of 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline?
2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 624.84 g/mol, XLogP of 9.84, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 161454229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).