4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one

C11H13N3OS — CID 106379468

IUPAC4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCc1cc(N)ccc1NCc1csc(=O)[nH]1
InChIInChI=1S/C11H13N3OS/c1-7-4-8(12)2-3-10(7)13-5-9-6-16-11(15)14-9/h2-4,6,13H,5,12H2,1H3,(H,14,15)
InChIKeyVRYWSEGHKPWQCX-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.94
Rot. Bonds3

About 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one

4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379468) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106379468
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCc1cc(N)ccc1NCc1csc(=O)[nH]1
InChIInChI=1S/C11H13N3OS/c1-7-4-8(12)2-3-10(7)13-5-9-6-16-11(15)14-9/h2-4,6,13H,5,12H2,1H3,(H,14,15)
InChIKeyVRYWSEGHKPWQCX-UHFFFAOYSA-N
XLogP1.94
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.94
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-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379499
3-amino-N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106379388
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379387
4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 106379435
4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381742
4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181203
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 114181500
4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
2-amino-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-4-carboxamide
CID 114195561
2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 114181768

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one (CID 106379468) is 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one is Cc1cc(N)ccc1NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is VRYWSEGHKPWQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7-4-8(12)2-3-10(7)13-5-9-6-16-11(15)14-9/h2-4,6,13H,5,12H2,1H3,(H,14,15).
What are the key properties of 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 235.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).