4-amino-3-(thiolan-2-ylmethylamino)benzamide

C12H17N3OS — CID 80585007

IUPAC4-amino-3-(thiolan-2-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(N)c(NCC2CCCS2)c1
InChIInChI=1S/C12H17N3OS/c13-10-4-3-8(12(14)16)6-11(10)15-7-9-2-1-5-17-9/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyIUKXLVMYOXFYJJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.68
Rot. Bonds4

About 4-amino-3-(thiolan-2-ylmethylamino)benzamide

4-amino-3-(thiolan-2-ylmethylamino)benzamide (PubChem CID 80585007) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-amino-3-(thiolan-2-ylmethylamino)benzamide.

Molecular Properties

Compound Name4-amino-3-(thiolan-2-ylmethylamino)benzamide
PubChem CID80585007
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name4-amino-3-(thiolan-2-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(N)c(NCC2CCCS2)c1
InChIInChI=1S/C12H17N3OS/c13-10-4-3-8(12(14)16)6-11(10)15-7-9-2-1-5-17-9/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyIUKXLVMYOXFYJJ-UHFFFAOYSA-N
XLogP1.68
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzamide
CID 79353564
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81038764
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide
CID 66396196
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
CID 80584689
4-amino-3-[(1-hydroxycycloheptyl)methylamino]benzamide
CID 65123098
4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide
CID 80737585
4-amino-N-methyl-2-(thiolan-2-ylmethylamino)benzamide
CID 80585073
4-amino-3-(cyclopropylamino)benzamide
CID 63355783

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(thiolan-2-ylmethylamino)benzamide?
The IUPAC name of 4-amino-3-(thiolan-2-ylmethylamino)benzamide (CID 80585007) is 4-amino-3-(thiolan-2-ylmethylamino)benzamide.
What is the SMILES notation for 4-amino-3-(thiolan-2-ylmethylamino)benzamide?
The canonical SMILES for 4-amino-3-(thiolan-2-ylmethylamino)benzamide is NC(=O)c1ccc(N)c(NCC2CCCS2)c1.
What is the InChIKey of 4-amino-3-(thiolan-2-ylmethylamino)benzamide?
The InChIKey is IUKXLVMYOXFYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-10-4-3-8(12(14)16)6-11(10)15-7-9-2-1-5-17-9/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16).
What are the key properties of 4-amino-3-(thiolan-2-ylmethylamino)benzamide?
4-amino-3-(thiolan-2-ylmethylamino)benzamide has a molecular weight of 251.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(thiolan-2-ylmethylamino)benzamide is sourced from PubChem (CID 80585007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).