1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine

C11H19BrN2OS — CID 87581796

IUPAC1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)C(=O)CBr.CC(C)c1csc(N)n1
InChIInChI=1S/C6H10N2S.C5H9BrO/c1-4(2)5-3-9-6(7)8-5;1-4(2)5(7)3-6/h3-4H,1-2H3,(H2,7,8);4H,3H2,1-2H3
InChIKeyNTOBUUXIJVVDMN-UHFFFAOYSA-N
MW307.26 g/mol
LogP3.46
Rot. Bonds3

About 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine

1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 87581796) has the molecular formula C11H19BrN2OS and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine
PubChem CID87581796
Molecular FormulaC11H19BrN2OS
Molecular Weight307.26 g/mol
Exact Mass306.04
IUPAC Name1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)C(=O)CBr.CC(C)c1csc(N)n1
InChIInChI=1S/C6H10N2S.C5H9BrO/c1-4(2)5-3-9-6(7)8-5;1-4(2)5(7)3-6/h3-4H,1-2H3,(H2,7,8);4H,3H2,1-2H3
InChIKeyNTOBUUXIJVVDMN-UHFFFAOYSA-N
XLogP3.46
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine 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-methylbutan-2-yl)-1,3-thiazol-2-amine
CID 58125052
4-(1-aminoethyl)-1,3-thiazol-2-amine
CID 64545491
2-amino-N-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 55115833
4-(2,4-dimethylpentan-3-yl)-1,3-thiazol-2-amine
CID 130517444
4-propan-2-yl-1,3-thiazole-2-carbonyl iodide
CID 89023690
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
2-(bromomethyl)-4-propan-2-yl-1,3-thiazole
CID 22063597
chloro 2-(2-amino-1,3-thiazol-4-yl)butanoate
CID 174643774
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyacetic acid
CID 13490301
3-(2-amino-1,3-thiazol-4-yl)-N-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]propanamide
CID 131951418
4-(1-aminopropyl)-1,3-thiazol-2-amine
CID 82415862
4-[1-(methylamino)ethyl]-1,3-thiazol-2-amine
CID 64543676

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine (CID 87581796) is 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine is CC(C)C(=O)CBr.CC(C)c1csc(N)n1.
What is the InChIKey of 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is NTOBUUXIJVVDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S.C5H9BrO/c1-4(2)5-3-9-6(7)8-5;1-4(2)5(7)3-6/h3-4H,1-2H3,(H2,7,8);4H,3H2,1-2H3.
What are the key properties of 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine?
1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 307.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 87581796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).