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

C13H17ClN2S2 — CID 43528493

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)Cc1ccsc1
InChIInChI=1S/C13H17ClN2S2/c1-16(8-11-4-6-17-9-11)5-2-3-13-15-12(7-14)10-18-13/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyPAZVAQDLJYTXBG-UHFFFAOYSA-N
MW300.88 g/mol
LogP4.01
Rot. Bonds7

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

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine (PubChem CID 43528493) has the molecular formula C13H17ClN2S2 and a molecular weight of 300.88 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine
PubChem CID43528493
Molecular FormulaC13H17ClN2S2
Molecular Weight300.88 g/mol
Exact Mass300.05
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)Cc1ccsc1
InChIInChI=1S/C13H17ClN2S2/c1-16(8-11-4-6-17-9-11)5-2-3-13-15-12(7-14)10-18-13/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyPAZVAQDLJYTXBG-UHFFFAOYSA-N
XLogP4.01
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.88
LogP ≤ 54.01
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 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine (CID 43528493) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine is CN(CCCc1nc(CCl)cs1)Cc1ccsc1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine?
The InChIKey is PAZVAQDLJYTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S2/c1-16(8-11-4-6-17-9-11)5-2-3-13-15-12(7-14)10-18-13/h4,6,9-10H,2-3,5,7-8H2,1H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine has a molecular weight of 300.88 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 43528493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).