2-amino-3-nitro-N-(thian-3-yl)benzamide

C12H15N3O3S — CID 115679278

IUPAC2-amino-3-nitro-N-(thian-3-yl)benzamide
SMILESNc1c(C(=O)NC2CCCSC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c13-11-9(4-1-5-10(11)15(17)18)12(16)14-8-3-2-6-19-7-8/h1,4-5,8H,2-3,6-7,13H2,(H,14,16)
InChIKeyPZANDEYDZAAKJT-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.80
Rot. Bonds3

About 2-amino-3-nitro-N-(thian-3-yl)benzamide

2-amino-3-nitro-N-(thian-3-yl)benzamide (PubChem CID 115679278) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-amino-3-nitro-N-(thian-3-yl)benzamide.

Molecular Properties

Compound Name2-amino-3-nitro-N-(thian-3-yl)benzamide
PubChem CID115679278
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-amino-3-nitro-N-(thian-3-yl)benzamide
SMILESNc1c(C(=O)NC2CCCSC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c13-11-9(4-1-5-10(11)15(17)18)12(16)14-8-3-2-6-19-7-8/h1,4-5,8H,2-3,6-7,13H2,(H,14,16)
InChIKeyPZANDEYDZAAKJT-UHFFFAOYSA-N
XLogP1.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-ethylcyclohexyl)-3-nitrobenzamide
CID 115678620
3-nitro-2-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064779
tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
CID 150638066
3-chloro-4-nitro-N-(thian-3-yl)benzamide
CID 113342817
2-amino-N-(2,3-dimethylcyclopentyl)-3-nitrobenzamide
CID 115936836
2-amino-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 115694309
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
CID 115679070
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide
CID 119590123
2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide;hydrochloride
CID 119590122
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-N-(thian-3-yl)benzamide?
The IUPAC name of 2-amino-3-nitro-N-(thian-3-yl)benzamide (CID 115679278) is 2-amino-3-nitro-N-(thian-3-yl)benzamide.
What is the SMILES notation for 2-amino-3-nitro-N-(thian-3-yl)benzamide?
The canonical SMILES for 2-amino-3-nitro-N-(thian-3-yl)benzamide is Nc1c(C(=O)NC2CCCSC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-nitro-N-(thian-3-yl)benzamide?
The InChIKey is PZANDEYDZAAKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-11-9(4-1-5-10(11)15(17)18)12(16)14-8-3-2-6-19-7-8/h1,4-5,8H,2-3,6-7,13H2,(H,14,16).
What are the key properties of 2-amino-3-nitro-N-(thian-3-yl)benzamide?
2-amino-3-nitro-N-(thian-3-yl)benzamide has a molecular weight of 281.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-N-(thian-3-yl)benzamide is sourced from PubChem (CID 115679278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).