2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C11H19Cl2N3S — CID 103189856

IUPAC2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1nc(Cl)c(CCl)s1)C(C)CN(C)C
InChIInChI=1S/C11H19Cl2N3S/c1-5-16(8(2)7-15(3)4)11-14-10(13)9(6-12)17-11/h8H,5-7H2,1-4H3
InChIKeyNYJVNPSAHKSNOK-UHFFFAOYSA-N
MW296.27 g/mol
LogP3.31
Rot. Bonds6

About 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103189856) has the molecular formula C11H19Cl2N3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103189856
Molecular FormulaC11H19Cl2N3S
Molecular Weight296.27 g/mol
Exact Mass295.07
IUPAC Name2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1nc(Cl)c(CCl)s1)C(C)CN(C)C
InChIInChI=1S/C11H19Cl2N3S/c1-5-16(8(2)7-15(3)4)11-14-10(13)9(6-12)17-11/h8H,5-7H2,1-4H3
InChIKeyNYJVNPSAHKSNOK-UHFFFAOYSA-N
XLogP3.31
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103189856) is 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1nc(Cl)c(CCl)s1)C(C)CN(C)C.
What is the InChIKey of 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is NYJVNPSAHKSNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl2N3S/c1-5-16(8(2)7-15(3)4)11-14-10(13)9(6-12)17-11/h8H,5-7H2,1-4H3.
What are the key properties of 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 296.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103189856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).