4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine

C13H16N4OS — CID 156875667

IUPAC4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine
SMILESNC1=C(/C=N/Sc2ccc3c(c2)NCCO3)CNC1
InChIInChI=1S/C13H16N4OS/c14-11-8-15-6-9(11)7-17-19-10-1-2-13-12(5-10)16-3-4-18-13/h1-2,5,7,15-16H,3-4,6,8,14H2/b17-7+
InChIKeyXIGUHGOPHZCIAR-REZTVBANSA-N
MW276.36 g/mol
LogP1.38
Rot. Bonds3

About 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine

4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine (PubChem CID 156875667) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine.

Molecular Properties

Compound Name4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine
PubChem CID156875667
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine
SMILESNC1=C(/C=N/Sc2ccc3c(c2)NCCO3)CNC1
InChIInChI=1S/C13H16N4OS/c14-11-8-15-6-9(11)7-17-19-10-1-2-13-12(5-10)16-3-4-18-13/h1-2,5,7,15-16H,3-4,6,8,14H2/b17-7+
InChIKeyXIGUHGOPHZCIAR-REZTVBANSA-N
XLogP1.38
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfanyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 156875851
6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 138637555
3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 11480537
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
1-[3-amino-4-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylsulfanyliminomethyl]-2,5-dihydropyrrol-1-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one
CID 156875649
8,9,28,29-tetrafluoro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(30),6,8,10,16(21),17,19,26,28-nonaen-18-amine
CID 10028646
4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-pyridin-4-yl-1H-imidazol-2-amine
CID 142578133
3,4-dihydro-2H-benzo[g][1,4]benzoxazine
CID 83789533
6-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817431
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260676
6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 20571249
6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817464

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine?
The IUPAC name of 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine (CID 156875667) is 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine.
What is the SMILES notation for 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine?
The canonical SMILES for 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine is NC1=C(/C=N/Sc2ccc3c(c2)NCCO3)CNC1.
What is the InChIKey of 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine?
The InChIKey is XIGUHGOPHZCIAR-REZTVBANSA-N. The full InChI is InChI=1S/C13H16N4OS/c14-11-8-15-6-9(11)7-17-19-10-1-2-13-12(5-10)16-3-4-18-13/h1-2,5,7,15-16H,3-4,6,8,14H2/b17-7+.
What are the key properties of 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine?
4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine has a molecular weight of 276.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyliminomethyl]-2,5-dihydro-1H-pyrrol-3-amine is sourced from PubChem (CID 156875667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).