4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

C11H13N3OS — CID 106381742

IUPAC4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1cccc(CNCc2csc(=O)[nH]2)c1
InChIInChI=1S/C11H13N3OS/c12-9-3-1-2-8(4-9)5-13-6-10-7-16-11(15)14-10/h1-4,7,13H,5-6,12H2,(H,14,15)
InChIKeyRQIKTKHHZOULHV-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.31
Rot. Bonds4

About 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381742) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381742
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1cccc(CNCc2csc(=O)[nH]2)c1
InChIInChI=1S/C11H13N3OS/c12-9-3-1-2-8(4-9)5-13-6-10-7-16-11(15)14-10/h1-4,7,13H,5-6,12H2,(H,14,15)
InChIKeyRQIKTKHHZOULHV-UHFFFAOYSA-N
XLogP1.31
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181350
2-(3-aminophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]ethanesulfonamide
CID 106379250
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381770
2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid
CID 106382338
4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380238
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379387
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380010
4-[[(4-imidazol-1-ylphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379934
3-[(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)methyl]aniline
CID 115211886
4-[[(1-propylbenzimidazol-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380195

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106381742) is 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is Nc1cccc(CNCc2csc(=O)[nH]2)c1.
What is the InChIKey of 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is RQIKTKHHZOULHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-9-3-1-2-8(4-9)5-13-6-10-7-16-11(15)14-10/h1-4,7,13H,5-6,12H2,(H,14,15).
What are the key properties of 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 235.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).