N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine

C19H19N7OS — CID 10249989

IUPACN-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine
SMILESCC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIInChI=1S/C19H19N7OS/c1-19(2,12-6-4-3-5-7-12)25-17-22-16(23-18(24-17)26-27)21-13-8-9-14-15(10-13)28-11-20-14/h3-11,27H,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyDOXJXXFTEWRETQ-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.37
Rot. Bonds6

About N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine

N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine (PubChem CID 10249989) has the molecular formula C19H19N7OS and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine
PubChem CID10249989
Molecular FormulaC19H19N7OS
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC NameN-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine
SMILESCC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIInChI=1S/C19H19N7OS/c1-19(2,12-6-4-3-5-7-12)25-17-22-16(23-18(24-17)26-27)21-13-8-9-14-15(10-13)28-11-20-14/h3-11,27H,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyDOXJXXFTEWRETQ-UHFFFAOYSA-N
XLogP4.37
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine?
The IUPAC name of N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine (CID 10249989) is N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine?
The canonical SMILES for N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine is CC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine?
The InChIKey is DOXJXXFTEWRETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7OS/c1-19(2,12-6-4-3-5-7-12)25-17-22-16(23-18(24-17)26-27)21-13-8-9-14-15(10-13)28-11-20-14/h3-11,27H,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine?
N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine has a molecular weight of 393.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropan-2-ylamino)-1,3,5-triazin-2-yl]hydroxylamine is sourced from PubChem (CID 10249989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).