N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine

C13H15N3O3S — CID 80725009

IUPACN-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCC1(CNc2nc3ccc([N+](=O)[O-])cc3o2)CCCS1
InChIInChI=1S/C13H15N3O3S/c1-13(5-2-6-20-13)8-14-12-15-10-4-3-9(16(17)18)7-11(10)19-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyYSNAZVYFJFUENN-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.43
Rot. Bonds4

About N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine

N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 80725009) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID80725009
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCC1(CNc2nc3ccc([N+](=O)[O-])cc3o2)CCCS1
InChIInChI=1S/C13H15N3O3S/c1-13(5-2-6-20-13)8-14-12-15-10-4-3-9(16(17)18)7-11(10)19-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyYSNAZVYFJFUENN-UHFFFAOYSA-N
XLogP3.43
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 929489
4-Methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one
CID 931425
2-Amino-6-nitrobenzoxazole
CID 12251554
N2-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
CID 73355641
N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881119
N2-(2-dimethylaminoethyl)-1,3-benzoxazole-2,6-diamine
CID 79890228
2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79893006
N6,N6-dimethyl-1,3-benzoxazole-2,6-diamine
CID 83382911
N2-[3-(1-piperidyl)propyl]-1,3-benzoxazole-2,6-diamine
CID 118705989
6-Pyrrolidin-1-yl-1,3-benzoxazol-2-amine
CID 118706184
N2,N6-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
CID 118706192
1-[3-(1,3-Benzoxazol-2-ylthio)propyl]-3-(5-methyl-3-isoxazolyl)urea
CID 7423841

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine (CID 80725009) is N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine is CC1(CNc2nc3ccc([N+](=O)[O-])cc3o2)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is YSNAZVYFJFUENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-13(5-2-6-20-13)8-14-12-15-10-4-3-9(16(17)18)7-11(10)19-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 293.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 80725009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).