4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide

C13H19N3OS — CID 80737585

IUPAC4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide
SMILESCC1(CNc2cc(C(N)=O)ccc2N)CCCS1
InChIInChI=1S/C13H19N3OS/c1-13(5-2-6-18-13)8-16-11-7-9(12(15)17)3-4-10(11)14/h3-4,7,16H,2,5-6,8,14H2,1H3,(H2,15,17)
InChIKeyRHKWVDIJNVZYJG-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.07
Rot. Bonds4

About 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide

4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide (PubChem CID 80737585) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide.

Molecular Properties

Compound Name4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide
PubChem CID80737585
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide
SMILESCC1(CNc2cc(C(N)=O)ccc2N)CCCS1
InChIInChI=1S/C13H19N3OS/c1-13(5-2-6-18-13)8-16-11-7-9(12(15)17)3-4-10(11)14/h3-4,7,16H,2,5-6,8,14H2,1H3,(H2,15,17)
InChIKeyRHKWVDIJNVZYJG-UHFFFAOYSA-N
XLogP2.07
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.07
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

methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate
CID 82795660
3-amino-N,N-dimethyl-4-[(2-methylthiolan-2-yl)methylamino]benzamide
CID 82992962
4-amino-3-[(1-ethylcyclobutyl)methylamino]benzamide
CID 114107376
4-amino-3-[(1-hydroxycycloheptyl)methylamino]benzamide
CID 65123098
4-amino-N-ethyl-3-[(2-methylthiolan-2-yl)methylamino]benzenesulfonamide
CID 82902157
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
CID 104500803
4-amino-N,N-dimethyl-3-[(1-methylcyclopentyl)methylamino]benzamide
CID 63821309
4-amino-3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzamide
CID 79353564
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide?
The IUPAC name of 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide (CID 80737585) is 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide.
What is the SMILES notation for 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide?
The canonical SMILES for 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide is CC1(CNc2cc(C(N)=O)ccc2N)CCCS1.
What is the InChIKey of 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide?
The InChIKey is RHKWVDIJNVZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-13(5-2-6-18-13)8-16-11-7-9(12(15)17)3-4-10(11)14/h3-4,7,16H,2,5-6,8,14H2,1H3,(H2,15,17).
What are the key properties of 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide?
4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide has a molecular weight of 265.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide is sourced from PubChem (CID 80737585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).