N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine

C12H14Cl2N2S2 — CID 114083008

IUPACN-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(-c2cc(Cl)sc2Cl)cs1
InChIInChI=1S/C12H14Cl2N2S2/c1-7(2)4-15-5-11-16-9(6-17-11)8-3-10(13)18-12(8)14/h3,6-7,15H,4-5H2,1-2H3
InChIKeyAOBBNGWGYWCZRP-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.92
Rot. Bonds5

About N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine

N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114083008) has the molecular formula C12H14Cl2N2S2 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID114083008
Molecular FormulaC12H14Cl2N2S2
Molecular Weight321.30 g/mol
Exact Mass320.00
IUPAC NameN-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(-c2cc(Cl)sc2Cl)cs1
InChIInChI=1S/C12H14Cl2N2S2/c1-7(2)4-15-5-11-16-9(6-17-11)8-3-10(13)18-12(8)14/h3,6-7,15H,4-5H2,1-2H3
InChIKeyAOBBNGWGYWCZRP-UHFFFAOYSA-N
XLogP4.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 114083008) is N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nc(-c2cc(Cl)sc2Cl)cs1.
What is the InChIKey of N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is AOBBNGWGYWCZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2S2/c1-7(2)4-15-5-11-16-9(6-17-11)8-3-10(13)18-12(8)14/h3,6-7,15H,4-5H2,1-2H3.
What are the key properties of N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 321.30 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).