N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine

C12H13ClN2S — CID 130569174

IUPACN-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine
SMILESCN(Cc1ccccc1)c1ncc(CCl)s1
InChIInChI=1S/C12H13ClN2S/c1-15(9-10-5-3-2-4-6-10)12-14-8-11(7-13)16-12/h2-6,8H,7,9H2,1H3
InChIKeyRKVCDVMYXZUIRH-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.52
Rot. Bonds4

About N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine

N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 130569174) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine
PubChem CID130569174
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC NameN-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine
SMILESCN(Cc1ccccc1)c1ncc(CCl)s1
InChIInChI=1S/C12H13ClN2S/c1-15(9-10-5-3-2-4-6-10)12-14-8-11(7-13)16-12/h2-6,8H,7,9H2,1H3
InChIKeyRKVCDVMYXZUIRH-UHFFFAOYSA-N
XLogP3.52
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-5-(methylaminomethyl)-1,3-thiazol-2-amine
CID 62750736
N-benzyl-5-(chloromethyl)-N-ethyl-1,3-thiazol-2-amine
CID 130569182
1-[2-[benzyl(methyl)amino]-1,3-thiazol-5-yl]ethanone
CID 57302328
5-(aminomethyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 62751541
N-benzyl-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 58663770
2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-thiazole-2,5-diamine
CID 102767637
5-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 62753127
5-[(tert-butylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 62753296
5-[(cyclopropylamino)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine
CID 62749892
2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 55112599
N-methyl-5-(methylaminomethyl)-N-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine
CID 62753444
2-benzylsulfanyl-5-(chloromethyl)-1,3-thiazole
CID 11021483

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine (CID 130569174) is N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine is CN(Cc1ccccc1)c1ncc(CCl)s1.
What is the InChIKey of N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is RKVCDVMYXZUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-15(9-10-5-3-2-4-6-10)12-14-8-11(7-13)16-12/h2-6,8H,7,9H2,1H3.
What are the key properties of N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine?
N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 252.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 130569174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).