3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine

C12H16ClN3S2 — CID 55012448

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)Cc1cscn1
InChIInChI=1S/C12H16ClN3S2/c1-16(6-11-7-17-9-14-11)4-2-3-12-15-10(5-13)8-18-12/h7-9H,2-6H2,1H3
InChIKeyUIQYUNYAYRUFAA-UHFFFAOYSA-N
MW301.87 g/mol
LogP3.40
Rot. Bonds7

About 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine (PubChem CID 55012448) has the molecular formula C12H16ClN3S2 and a molecular weight of 301.87 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
PubChem CID55012448
Molecular FormulaC12H16ClN3S2
Molecular Weight301.87 g/mol
Exact Mass301.05
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)Cc1cscn1
InChIInChI=1S/C12H16ClN3S2/c1-16(6-11-7-17-9-14-11)4-2-3-12-15-10(5-13)8-18-12/h7-9H,2-6H2,1H3
InChIKeyUIQYUNYAYRUFAA-UHFFFAOYSA-N
XLogP3.40
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.87
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
CID 61428899
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 65486866
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-methoxyethyl)propan-1-amine
CID 61418492
4-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]-1,3-thiazol-2-amine
CID 65484461
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3-methoxy-N-methylpropan-1-amine
CID 63009656
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylcycloheptanamine
CID 43614325
9-[methyl(1,3-thiazol-4-ylmethyl)amino]nonane-1-thiol
CID 105344114
5-[methyl(1,3-thiazol-4-ylmethyl)amino]pentan-1-ol
CID 62228232
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
CID 61424690
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112663010
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
CID 61428998

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine (CID 55012448) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine is CN(CCCc1nc(CCl)cs1)Cc1cscn1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
The InChIKey is UIQYUNYAYRUFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S2/c1-16(6-11-7-17-9-14-11)4-2-3-12-15-10(5-13)8-18-12/h7-9H,2-6H2,1H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine has a molecular weight of 301.87 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 55012448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).