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

C11H20ClN3S — CID 103190462

IUPAC2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1nc(CCl)cs1)C(C)CN(C)C
InChIInChI=1S/C11H20ClN3S/c1-5-15(9(2)7-14(3)4)11-13-10(6-12)8-16-11/h8-9H,5-7H2,1-4H3
InChIKeyUKNQTHBSLBDXIL-UHFFFAOYSA-N
MW261.82 g/mol
LogP2.66
Rot. Bonds6

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

2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103190462) has the molecular formula C11H20ClN3S and a molecular weight of 261.82 g/mol. Its IUPAC name is 2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103190462
Molecular FormulaC11H20ClN3S
Molecular Weight261.82 g/mol
Exact Mass261.11
IUPAC Name2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1nc(CCl)cs1)C(C)CN(C)C
InChIInChI=1S/C11H20ClN3S/c1-5-15(9(2)7-14(3)4)11-13-10(6-12)8-16-11/h8-9H,5-7H2,1-4H3
InChIKeyUKNQTHBSLBDXIL-UHFFFAOYSA-N
XLogP2.66
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 52.66
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-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103190462) is 2-N-[4-(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-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1nc(CCl)cs1)C(C)CN(C)C.
What is the InChIKey of 2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is UKNQTHBSLBDXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3S/c1-5-15(9(2)7-14(3)4)11-13-10(6-12)8-16-11/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 261.82 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103190462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).