2-amino-3-[methyl(thiolan-3-yl)amino]benzamide

C12H17N3OS — CID 115544771

IUPAC2-amino-3-[methyl(thiolan-3-yl)amino]benzamide
SMILESCN(c1cccc(C(N)=O)c1N)C1CCSC1
InChIInChI=1S/C12H17N3OS/c1-15(8-5-6-17-7-8)10-4-2-3-9(11(10)13)12(14)16/h2-4,8H,5-7,13H2,1H3,(H2,14,16)
InChIKeyNOFXRICNBHVIHU-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.31
Rot. Bonds3

About 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide

2-amino-3-[methyl(thiolan-3-yl)amino]benzamide (PubChem CID 115544771) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide.

Molecular Properties

Compound Name2-amino-3-[methyl(thiolan-3-yl)amino]benzamide
PubChem CID115544771
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-amino-3-[methyl(thiolan-3-yl)amino]benzamide
SMILESCN(c1cccc(C(N)=O)c1N)C1CCSC1
InChIInChI=1S/C12H17N3OS/c1-15(8-5-6-17-7-8)10-4-2-3-9(11(10)13)12(14)16/h2-4,8H,5-7,13H2,1H3,(H2,14,16)
InChIKeyNOFXRICNBHVIHU-UHFFFAOYSA-N
XLogP1.31
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
CID 113393306
2-amino-3-[cyclohexyl(methyl)amino]benzoic acid
CID 113332437
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
(1R)-1-[2-[methyl(thiolan-3-yl)amino]phenyl]ethanol
CID 78939608
[2-chloro-6-[methyl(thiolan-3-yl)amino]phenyl]methanol
CID 43296882
2-amino-3-[cyclopropyl(2-methylpropyl)amino]benzamide
CID 113332803
2-amino-3-[cyclopropyl(2-hydroxyethyl)amino]benzamide
CID 115545488
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
CID 82784822
2-[methyl(thiolan-3-yl)amino]pyridine-3-carboxylic acid
CID 43296968
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
2-amino-3-[2-(dimethylamino)ethyl-methylamino]benzamide
CID 115546160
2-[methyl(thiolan-3-yl)amino]pyridine-3-carboximidamide
CID 43296742

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide?
The IUPAC name of 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide (CID 115544771) is 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide.
What is the SMILES notation for 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide?
The canonical SMILES for 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide is CN(c1cccc(C(N)=O)c1N)C1CCSC1.
What is the InChIKey of 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide?
The InChIKey is NOFXRICNBHVIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-15(8-5-6-17-7-8)10-4-2-3-9(11(10)13)12(14)16/h2-4,8H,5-7,13H2,1H3,(H2,14,16).
What are the key properties of 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide?
2-amino-3-[methyl(thiolan-3-yl)amino]benzamide has a molecular weight of 251.35 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl(thiolan-3-yl)amino]benzamide is sourced from PubChem (CID 115544771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).