3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol

C27H34N4OS2 — CID 168913175

IUPAC3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
SMILESSc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OCC(C)C)ccc3N2C)c1
InChIInChI=1S/C21H28N4OS.C6H6S/c1-13(2)12-26-16-7-8-18-19(11-16)27-21(25(18)3)17(22)10-14-5-4-6-15(9-14)20(23)24;7-6-4-2-1-3-5-6/h4-9,11,13,17,21H,10,12,22H2,1-3H3,(H3,23,24);1-5,7H
InChIKeyDXFDWJFLINTPQC-UHFFFAOYSA-N
MW494.73 g/mol
LogP5.42
Rot. Bonds7

About 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol

3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol (PubChem CID 168913175) has the molecular formula C27H34N4OS2 and a molecular weight of 494.73 g/mol. Its IUPAC name is 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol.

Molecular Properties

Compound Name3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
PubChem CID168913175
Molecular FormulaC27H34N4OS2
Molecular Weight494.73 g/mol
Exact Mass494.22
IUPAC Name3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
SMILESSc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OCC(C)C)ccc3N2C)c1
InChIInChI=1S/C21H28N4OS.C6H6S/c1-13(2)12-26-16-7-8-18-19(11-16)27-21(25(18)3)17(22)10-14-5-4-6-15(9-14)20(23)24;7-6-4-2-1-3-5-6/h4-9,11,13,17,21H,10,12,22H2,1-3H3,(H3,23,24);1-5,7H
InChIKeyDXFDWJFLINTPQC-UHFFFAOYSA-N
XLogP5.42
TPSA88.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
The IUPAC name of 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol (CID 168913175) is 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol.
What is the SMILES notation for 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
The canonical SMILES for 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol is Sc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OCC(C)C)ccc3N2C)c1.
What is the InChIKey of 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
The InChIKey is DXFDWJFLINTPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS.C6H6S/c1-13(2)12-26-16-7-8-18-19(11-16)27-21(25(18)3)17(22)10-14-5-4-6-15(9-14)20(23)24;7-6-4-2-1-3-5-6/h4-9,11,13,17,21H,10,12,22H2,1-3H3,(H3,23,24);1-5,7H.
What are the key properties of 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol has a molecular weight of 494.73 g/mol, XLogP of 5.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol is sourced from PubChem (CID 168913175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).