3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine

C27H33N5O2S2 — CID 168913161

IUPAC3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine
SMILESNC=O.NS.[H]/N=C(\N)c1cccc(CC(c2ccccc2)c2nc3ccc(OCCCC)cc3s2)c1
InChIInChI=1S/C26H27N3OS.CH3NO.H3NS/c1-2-3-14-30-21-12-13-23-24(17-21)31-26(29-23)22(19-9-5-4-6-10-19)16-18-8-7-11-20(15-18)25(27)28;2-1-3;1-2/h4-13,15,17,22H,2-3,14,16H2,1H3,(H3,27,28);1H,(H2,2,3);2H,1H2
InChIKeyLWTVPNGHJJENMO-UHFFFAOYSA-N
MW523.73 g/mol
LogP5.03
Rot. Bonds9

About 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine

3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine (PubChem CID 168913161) has the molecular formula C27H33N5O2S2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine.

Molecular Properties

Compound Name3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine
PubChem CID168913161
Molecular FormulaC27H33N5O2S2
Molecular Weight523.73 g/mol
Exact Mass523.21
IUPAC Name3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine
SMILESNC=O.NS.[H]/N=C(\N)c1cccc(CC(c2ccccc2)c2nc3ccc(OCCCC)cc3s2)c1
InChIInChI=1S/C26H27N3OS.CH3NO.H3NS/c1-2-3-14-30-21-12-13-23-24(17-21)31-26(29-23)22(19-9-5-4-6-10-19)16-18-8-7-11-20(15-18)25(27)28;2-1-3;1-2/h4-13,15,17,22H,2-3,14,16H2,1H3,(H3,27,28);1H,(H2,2,3);2H,1H2
InChIKeyLWTVPNGHJJENMO-UHFFFAOYSA-N
XLogP5.03
TPSA141.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine with MolForge

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Related Compounds

3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane
CID 168913554
tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
CID 168913436
[2-(3-butoxyphenyl)-1-phenylethyl] carbamate
CID 69173726
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
CID 168913624
1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea
CID 174059590
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole
CID 168913522
4-butoxybenzenecarboximidamide
CID 3015454
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
2-amino-1-(6-ethoxy-1,3-benzothiazol-2-yl)ethanol
CID 79518172
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine?
The IUPAC name of 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine (CID 168913161) is 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine.
What is the SMILES notation for 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine?
The canonical SMILES for 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine is NC=O.NS.[H]/N=C(\N)c1cccc(CC(c2ccccc2)c2nc3ccc(OCCCC)cc3s2)c1.
What is the InChIKey of 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine?
The InChIKey is LWTVPNGHJJENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS.CH3NO.H3NS/c1-2-3-14-30-21-12-13-23-24(17-21)31-26(29-23)22(19-9-5-4-6-10-19)16-18-8-7-11-20(15-18)25(27)28;2-1-3;1-2/h4-13,15,17,22H,2-3,14,16H2,1H3,(H3,27,28);1H,(H2,2,3);2H,1H2.
What are the key properties of 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine?
3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine has a molecular weight of 523.73 g/mol, XLogP of 5.03, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine is sourced from PubChem (CID 168913161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).